smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCc1ccc(-c2cc([N-]C(=O)[C@@H](C)n3ccnc3)on2)cc1 ZINC000079099383 185158433 /nfs/dbraw/zinc/15/84/33/185158433.db2.gz WIJGNMXAYCXEBM-GFCCVEGCSA-N -1 3 310.357 3.300 50 0 DGAAHM CSc1ccc([N-]S(=O)(=O)C[C@H](C)c2ccccc2)cn1 ZINC000095466399 185371754 /nfs/dbraw/zinc/37/17/54/185371754.db2.gz UCPOTSTWQDPSKM-LBPRGKRZSA-N -1 3 322.455 3.349 50 0 DGAAHM CC(=O)c1ccc([N-]S(=O)(=O)Cc2ccc(Cl)cc2)cc1 ZINC000001059358 180843819 /nfs/dbraw/zinc/84/38/19/180843819.db2.gz RGCNLNXLRYRUKC-UHFFFAOYSA-N -1 3 323.801 3.485 50 0 DGAAHM CCOc1ccc2ncc(C(=O)c3ccc(OC)cc3)c([O-])c2c1 ZINC000003906900 181055804 /nfs/dbraw/zinc/05/58/04/181055804.db2.gz GCGLCOVPSGWBOP-UHFFFAOYSA-N -1 3 323.348 3.166 50 0 DGAAHM CC[C@@H](C)Sc1nc2c(cnn2-c2ccccc2)c(=O)[n-]1 ZINC000006530463 181351037 /nfs/dbraw/zinc/35/10/37/181351037.db2.gz ZFZMXVYKZBAKJX-SNVBAGLBSA-N -1 3 300.387 3.412 50 0 DGAAHM CC(C)(C)c1cc(CN2CCC[C@](CC3CC3)(C(=O)[O-])C2)[nH]n1 ZINC000091664903 193087771 /nfs/dbraw/zinc/08/77/71/193087771.db2.gz IKRQATABBPRRIQ-GOSISDBHSA-N -1 3 319.449 3.174 50 0 DGAAHM COCC[C@]1(C(=O)[O-])CCCN(Cc2ccc(Cl)s2)C1 ZINC000091965123 193134328 /nfs/dbraw/zinc/13/43/28/193134328.db2.gz KXYVLTYXKVBUGW-CQSZACIVSA-N -1 3 317.838 3.105 50 0 DGAAHM O=S(=O)([N-][C@@H]1CCSc2ccccc21)c1cccs1 ZINC000008392569 181554162 /nfs/dbraw/zinc/55/41/62/181554162.db2.gz WSVIKTUTHPODPT-LLVKDONJSA-N -1 3 311.453 3.264 50 0 DGAAHM CCCn1c(=O)[n-]nc1SCc1cccc2cccnc21 ZINC000011388202 181689934 /nfs/dbraw/zinc/68/99/34/181689934.db2.gz ZPRGDQYIBRPDJN-UHFFFAOYSA-N -1 3 300.387 3.234 50 0 DGAAHM O=S(=O)([N-][C@H](c1ccccc1)C1CC1)c1ccc(F)cc1F ZINC000022134346 182309800 /nfs/dbraw/zinc/30/98/00/182309800.db2.gz CIQFQJONHFFTJJ-MRXNPFEDSA-N -1 3 323.364 3.394 50 0 DGAAHM CC(C)(C)c1ccc(OCC(=O)Nc2ncccc2[O-])cc1 ZINC000022263532 182315619 /nfs/dbraw/zinc/31/56/19/182315619.db2.gz CVBSFBPVMXOZSO-UHFFFAOYSA-N -1 3 300.358 3.102 50 0 DGAAHM O=S(=O)([N-]C1CCCCC1)c1cc(-c2ccno2)cs1 ZINC000044894173 183450731 /nfs/dbraw/zinc/45/07/31/183450731.db2.gz GZWWVGYQNVXFMV-UHFFFAOYSA-N -1 3 312.416 3.014 50 0 DGAAHM Cc1nc(-c2ccc(C)cc2C)sc1C(=O)[N-]c1nc[nH]n1 ZINC000058216735 184089287 /nfs/dbraw/zinc/08/92/87/184089287.db2.gz DDGZEVUSGXPETD-UHFFFAOYSA-N -1 3 313.386 3.106 50 0 DGAAHM O=C(c1ccccc1[O-])N1CCO[C@@H](c2ccccc2Cl)C1 ZINC000069653941 184832220 /nfs/dbraw/zinc/83/22/20/184832220.db2.gz UFNRXFFQAGVYPS-MRXNPFEDSA-N -1 3 317.772 3.259 50 0 DGAAHM [O-]c1ccccc1-c1nc2c3c4c(sc3ncn2n1)CCC4 ZINC000002787119 285397632 /nfs/dbraw/zinc/39/76/32/285397632.db2.gz YPFIOJRVROKPIO-UHFFFAOYSA-N -1 3 308.366 3.200 50 0 DGAAHM Cc1cc([N-]C(=O)[C@@H](C)N(C)Cc2ccccc2Cl)on1 ZINC000022910808 400206420 /nfs/dbraw/zinc/20/64/20/400206420.db2.gz DXQJWCOMIFXADT-LLVKDONJSA-N -1 3 307.781 3.095 50 0 DGAAHM O=C([N-]c1cnccc1SCCCO)c1cccc(F)c1F ZINC000072290889 400379068 /nfs/dbraw/zinc/37/90/68/400379068.db2.gz SLGHJGWYSUIBAC-UHFFFAOYSA-N -1 3 324.352 3.087 50 0 DGAAHM CC1(C)Cc2ccc(C(=O)NC[C@H]3Cc4ccccc43)c([O-])c2O1 ZINC000170621235 400767565 /nfs/dbraw/zinc/76/75/65/400767565.db2.gz XCPZJCJFDLKCMG-CQSZACIVSA-N -1 3 323.392 3.175 50 0 DGAAHM COc1cccc(NC(=O)[N-]c2nnc3cccc(Cl)n32)c1 ZINC000065314618 424841261 /nfs/dbraw/zinc/84/12/61/424841261.db2.gz MZCGQGRJOJZQKJ-UHFFFAOYSA-N -1 3 317.736 3.035 50 0 DGAAHM CCCCc1c([O-])c2c([nH]c1=O)C[C@H](c1ccccc1)CC2=O ZINC000004114648 276244066 /nfs/dbraw/zinc/24/40/66/276244066.db2.gz IFRBGIPRJDKYMX-ZDUSSCGKSA-N -1 3 311.381 3.336 50 0 DGAAHM CC(C)(C)OC(=O)N1NC2=C(CCCCC2)[C@]1([O-])C(F)(F)F ZINC000004503227 277196771 /nfs/dbraw/zinc/19/67/71/277196771.db2.gz KPWCHMCWGLGPEW-ZANVPECISA-N -1 3 322.327 3.424 50 0 DGAAHM CCC1=C[C@@]([O-])(C(F)(F)F)N(C(=O)c2ccc(Cl)cc2)N1 ZINC000000108290 278649200 /nfs/dbraw/zinc/64/92/00/278649200.db2.gz JYXPSNGLMSHPEJ-GFCCVEGCSA-N -1 3 320.698 3.203 50 0 DGAAHM Cc1sc([N-]C(=O)c2csnn2)nc1-c1ccc(F)cc1 ZINC000058213768 279285017 /nfs/dbraw/zinc/28/50/17/279285017.db2.gz JXJBWOMNKVVLSY-UHFFFAOYSA-N -1 3 320.374 3.361 50 0 DGAAHM CCOc1ccc(S(=O)(=O)[N-]c2ccccc2CC)cc1 ZINC000000309668 431161687 /nfs/dbraw/zinc/16/16/87/431161687.db2.gz IXCSDYFXKSIPNC-UHFFFAOYSA-N -1 3 305.399 3.449 50 0 DGAAHM CCCC1=C[C@@]([O-])(C(F)(F)F)N(C(=O)c2cccc(C)c2)N1 ZINC000000274569 431158688 /nfs/dbraw/zinc/15/86/88/431158688.db2.gz NCXXRAUGPAOCGS-CQSZACIVSA-N -1 3 314.307 3.248 50 0 DGAAHM O=C(Nc1cc(Br)ccc1[O-])c1cc(C2CC2)on1 ZINC000002465698 431251136 /nfs/dbraw/zinc/25/11/36/431251136.db2.gz XDSVUSACZIKXJP-UHFFFAOYSA-N -1 3 323.146 3.272 50 0 DGAAHM COc1ccc2ncc(C(=O)c3ccc(Cl)cc3)c([O-])c2c1 ZINC000002461959 431252975 /nfs/dbraw/zinc/25/29/75/431252975.db2.gz FFSMXQCXRKRXAZ-UHFFFAOYSA-N -1 3 313.740 3.421 50 0 DGAAHM COc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2C)cc1 ZINC000003100362 431282503 /nfs/dbraw/zinc/28/25/03/431282503.db2.gz REQJLKKHEGUCQV-UHFFFAOYSA-N -1 3 311.790 3.458 50 0 DGAAHM CCc1ccc(CN2CC[C@@H](Cc3ccc(C(=O)[O-])cc3)C2)nc1 ZINC000072407649 431335070 /nfs/dbraw/zinc/33/50/70/431335070.db2.gz XMUXHTOJHPRYII-KRWDZBQOSA-N -1 3 324.424 3.407 50 0 DGAAHM O=S(=O)([N-][C@@H](c1ccccc1)C1CC1)c1ccc(F)c(F)c1 ZINC000010677230 431467793 /nfs/dbraw/zinc/46/77/93/431467793.db2.gz TWYHMRSIFGZLTB-INIZCTEOSA-N -1 3 323.364 3.394 50 0 DGAAHM COc1ccc(OCC(=O)[N-]c2cc(-c3ccccc3)no2)cc1 ZINC000009306076 431427035 /nfs/dbraw/zinc/42/70/35/431427035.db2.gz XLGGLKAGJRSEKI-UHFFFAOYSA-N -1 3 324.336 3.368 50 0 DGAAHM Cc1ccc(-c2cc(C(=O)[N-]c3nccs3)no2)cc1F ZINC000011916888 431487484 /nfs/dbraw/zinc/48/74/84/431487484.db2.gz APHAGOKCMCBMKM-UHFFFAOYSA-N -1 3 303.318 3.498 50 0 DGAAHM Cc1cccc(C)c1OCC(=O)[N-]c1onc2c1C[C@@H](C)CC2 ZINC000011915735 431488725 /nfs/dbraw/zinc/48/87/25/431488725.db2.gz ZPOOOXSPYLMIPA-NSHDSACASA-N -1 3 314.385 3.434 50 0 DGAAHM O=C1N[C@@H](c2ccc([O-])c(Br)c2)Nc2ccccc21 ZINC000012533772 431513195 /nfs/dbraw/zinc/51/31/95/431513195.db2.gz VNKVVKZDHIQVQO-ZDUSSCGKSA-N -1 3 319.158 3.009 50 0 DGAAHM CC[C@H](C)Sc1nc2c(cnn2-c2ccc(F)cc2)c(=O)[n-]1 ZINC000013143723 431549812 /nfs/dbraw/zinc/54/98/12/431549812.db2.gz AWVMXECQNDXIGY-VIFPVBQESA-N -1 3 318.377 3.139 50 0 DGAAHM FC(F)(F)c1nnc(Sc2cc(C(F)(F)F)ccn2)[n-]1 ZINC000013657204 431563353 /nfs/dbraw/zinc/56/33/53/431563353.db2.gz HOWXCOQRONKAPH-UHFFFAOYSA-N -1 3 314.214 3.389 50 0 DGAAHM FC(F)(F)c1n[n-]c(Sc2cc(C(F)(F)F)ccn2)n1 ZINC000013657204 431563359 /nfs/dbraw/zinc/56/33/59/431563359.db2.gz HOWXCOQRONKAPH-UHFFFAOYSA-N -1 3 314.214 3.389 50 0 DGAAHM COc1ccccc1OCC(=O)[N-]c1cc(-c2ccccc2)no1 ZINC000027664316 431691004 /nfs/dbraw/zinc/69/10/04/431691004.db2.gz PFOIYKRJPNKWRE-UHFFFAOYSA-N -1 3 324.336 3.368 50 0 DGAAHM O=C(CCC(=O)c1ccc2c(c1)CCCC2)Nc1ncccc1[O-] ZINC000032845112 431796643 /nfs/dbraw/zinc/79/66/43/431796643.db2.gz HIEPWMCZXYXYNG-UHFFFAOYSA-N -1 3 324.380 3.268 50 0 DGAAHM CCOC(=O)c1c2ccc(C)c([O-])c2sc1NC(=O)CC ZINC000032918643 431802680 /nfs/dbraw/zinc/80/26/80/431802680.db2.gz CGKBNCOLUOTZNG-UHFFFAOYSA-N -1 3 307.371 3.441 50 0 DGAAHM Cc1nnc([N-]C(=O)c2csc(Nc3ccccc3)n2)s1 ZINC000035596730 431832732 /nfs/dbraw/zinc/83/27/32/431832732.db2.gz WRGGMCLWNLISAE-UHFFFAOYSA-N -1 3 317.399 3.299 50 0 DGAAHM CCCCc1nnc([N-]C(=O)c2csc(NC3CC3)n2)s1 ZINC000036357792 431838569 /nfs/dbraw/zinc/83/85/69/431838569.db2.gz ZWRDRHSTOVRLQI-UHFFFAOYSA-N -1 3 323.447 3.164 50 0 DGAAHM Cc1cc([C@H](C)NC(=O)c2cc3c(cc2[O-])OCO3)c(C)s1 ZINC000048237121 431921473 /nfs/dbraw/zinc/92/14/73/431921473.db2.gz QCWINJSFDOPNSE-VIFPVBQESA-N -1 3 319.382 3.290 50 0 DGAAHM O=S(=O)([N-][C@@H]1CCc2cc(Cl)ccc21)c1cccs1 ZINC000049336133 431938858 /nfs/dbraw/zinc/93/88/58/431938858.db2.gz JPQAEDGFXBGEKU-GFCCVEGCSA-N -1 3 313.831 3.367 50 0 DGAAHM COc1c[n-]c(C(=O)Nc2ccc(Cl)cc2Cl)cc1=O ZINC000049550521 431941661 /nfs/dbraw/zinc/94/16/61/431941661.db2.gz ZXLQOVKVCNORPB-UHFFFAOYSA-N -1 3 313.140 3.355 50 0 DGAAHM Cc1cccc(OCC(=O)[N-]c2cc(-c3ccccn3)no2)c1 ZINC000096183979 431941697 /nfs/dbraw/zinc/94/16/97/431941697.db2.gz UWDJHHFIVIVBRL-UHFFFAOYSA-N -1 3 309.325 3.063 50 0 DGAAHM CC[C@H](CO)N(Cc1ccccc1C)Cc1nc(C)ccc1[O-] ZINC000055575726 431984303 /nfs/dbraw/zinc/98/43/03/431984303.db2.gz UECQVXXKWPJILI-QGZVFWFLSA-N -1 3 314.429 3.177 50 0 DGAAHM CC1(C)CC(=O)C2C(=Nc3nonc3[N-][C@@H]2c2ccncc2)C1 ZINC000102749348 431997920 /nfs/dbraw/zinc/99/79/20/431997920.db2.gz SUIPXEQXMNSTLD-CYBMUJFWSA-N -1 3 311.345 3.336 50 0 DGAAHM CC1(C)CC(=O)C2C(=Nc3nonc3[N-][C@@H]2c2ccccn2)C1 ZINC000102737365 431998325 /nfs/dbraw/zinc/99/83/25/431998325.db2.gz DEWTXXOAPCQXTF-CYBMUJFWSA-N -1 3 311.345 3.336 50 0 DGAAHM O=c1c2cccc3cccc(c23)c1=N[N-]c1nc2ccccc2o1 ZINC000254736291 432405161 /nfs/dbraw/zinc/40/51/61/432405161.db2.gz KAESMPOHBINXNO-UHFFFAOYSA-N -1 3 313.316 3.298 50 0 DGAAHM O=C([O-])[C@H]1CCCCN1Cc1ccc(OC(F)F)c(Cl)c1 ZINC000263427206 432542744 /nfs/dbraw/zinc/54/27/44/432542744.db2.gz QZGFODXIFHZVBD-LLVKDONJSA-N -1 3 319.735 3.381 50 0 DGAAHM CCn1ccnc1[C@H]1CCCCN1C(=O)c1ccc(C)cc1[O-] ZINC000281803274 433386250 /nfs/dbraw/zinc/38/62/50/433386250.db2.gz MZKQSHOUKHGAJW-OAHLLOKOSA-N -1 3 313.401 3.284 50 0 DGAAHM C[C@H]1CCC[C@@H](O)CCCCCc2cc([O-])cc(O)c2C(=O)O1 ZINC000003831617 290477674 /nfs/dbraw/zinc/47/76/74/290477674.db2.gz DWTTZBARDOXEAM-JSGCOSHPSA-N -1 3 322.401 3.291 50 0 endogenous,in-man DGAAHM COc1ccc([C@@H]2[N-]c3nonc3N=C3CCCC(=O)C32)cc1 ZINC000102739267 295228373 /nfs/dbraw/zinc/22/83/73/295228373.db2.gz YPPBJUPGHSTQPW-AWEZNQCLSA-N -1 3 312.329 3.314 50 0 DGAAHM CNC(=O)c1ccc(C=Cc2cc(=O)[n-]c(C(C)(C)C)n2)cc1 ZINC000548090821 314420243 /nfs/dbraw/zinc/42/02/43/314420243.db2.gz PGSDTEQNZBBRRP-YFHOEESVSA-N -1 3 311.385 3.010 50 0 DGAAHM O=C([O-])CCN1CCC[C@H](Oc2ccc(Cl)c(Cl)c2)C1 ZINC000238162347 563598288 /nfs/dbraw/zinc/59/82/88/563598288.db2.gz KSEMNTXLFGSUFS-NSHDSACASA-N -1 3 318.200 3.311 50 0 DGAAHM COc1cc(C)nc(COC(=O)c2cc(Cl)c(Cl)[n-]2)c1 ZINC000122651221 622376032 /nfs/dbraw/zinc/37/60/32/622376032.db2.gz NWKOCEUSYVZUBQ-UHFFFAOYSA-N -1 3 315.156 3.391 50 0 DGAAHM [O-]C(=C[C@](O)(c1ccccc1)C(F)(F)F)c1ccccc1O ZINC000016133938 658324908 /nfs/dbraw/zinc/32/49/08/658324908.db2.gz CSZXSEXMWHMNSJ-HNNXBMFYSA-N -1 3 310.271 3.415 50 0 DGAAHM Cc1ccc(CN(Cc2cnc(C(=O)[O-])cn2)CC(C)C)cc1 ZINC001772705809 1176672894 /nfs/dbraw/zinc/67/28/94/1176672894.db2.gz OCASYZIUOYXIPL-UHFFFAOYSA-N -1 3 313.401 3.141 50 0 DGAAHM COc1cc(F)ccc1[N-]S(=O)(=O)C[C@H]1CCC(F)(F)C1 ZINC000585086400 1094983443 /nfs/dbraw/zinc/98/34/43/1094983443.db2.gz SSCPAGVUXVDCOF-VIFPVBQESA-N -1 3 323.336 3.011 50 0 DGAAHM Cc1nc(C(=O)[N-]c2nc[nH]n2)c(-c2ccccc2Cl)s1 ZINC000095473150 185373047 /nfs/dbraw/zinc/37/30/47/185373047.db2.gz FUPQQSSGIIVQDS-UHFFFAOYSA-N -1 3 319.777 3.142 50 0 DGAAHM CCN(CCC(F)(F)F)C(=O)Cc1ccc([O-])cc1Cl ZINC000089969187 185272474 /nfs/dbraw/zinc/27/24/74/185272474.db2.gz AHDVFQVLEQHSFS-UHFFFAOYSA-N -1 3 309.715 3.389 50 0 DGAAHM O=C(Nc1ncccc1[O-])c1csc(-c2ccccc2F)n1 ZINC000063665744 432006625 /nfs/dbraw/zinc/00/66/25/432006625.db2.gz MGKKLTONHYPLFY-UHFFFAOYSA-N -1 3 315.329 3.302 50 0 DGAAHM CC(C)=CCN1CCC(NC(=O)c2ccc([O-])c(Cl)c2)CC1 ZINC000095393148 185351853 /nfs/dbraw/zinc/35/18/53/185351853.db2.gz UIQBFXATDJNDBM-UHFFFAOYSA-N -1 3 322.836 3.206 50 0 DGAAHM CCCC1CCC(C(=O)Nc2ccc3c(c2)C(=O)[N-]C3=O)CC1 ZINC000072193666 191073772 /nfs/dbraw/zinc/07/37/72/191073772.db2.gz YJACRZCYHORQAA-UHFFFAOYSA-N -1 3 314.385 3.115 50 0 DGAAHM CCCC[C@@H](NC(=O)c1c([O-])cccc1O)c1cccnc1 ZINC000067605752 432033438 /nfs/dbraw/zinc/03/34/38/432033438.db2.gz LMJKFCNBAOJKPA-CYBMUJFWSA-N -1 3 300.358 3.154 50 0 DGAAHM COc1cc(Cl)c(S(=O)(=O)[N-]C2CCCC2)cc1Cl ZINC000005235117 181219901 /nfs/dbraw/zinc/21/99/01/181219901.db2.gz LQWMTBDKZFXYQY-UHFFFAOYSA-N -1 3 324.229 3.223 50 0 DGAAHM O=S(=O)([N-]Cc1cccc(Cl)c1)c1ccc(F)c(F)c1 ZINC000005756939 181280658 /nfs/dbraw/zinc/28/06/58/181280658.db2.gz ZNMLQRHYLVEUKF-UHFFFAOYSA-N -1 3 317.744 3.097 50 0 DGAAHM CCOc1ccc(NC(=O)c2c[n-]c3ccccc3c2=O)cc1 ZINC000005728106 181277845 /nfs/dbraw/zinc/27/78/45/181277845.db2.gz LTIOOLOVDREZLY-UHFFFAOYSA-N -1 3 308.337 3.179 50 0 DGAAHM CCOc1ccc(NC(=O)c2cnc3ccccc3c2[O-])cc1 ZINC000005728106 181277847 /nfs/dbraw/zinc/27/78/47/181277847.db2.gz LTIOOLOVDREZLY-UHFFFAOYSA-N -1 3 308.337 3.179 50 0 DGAAHM O=C(Nc1ccc2oc(-c3ccccc3F)nc2c1)c1nc[n-]n1 ZINC000006557555 181354806 /nfs/dbraw/zinc/35/48/06/181354806.db2.gz DTJRCIGKNRVIKA-UHFFFAOYSA-N -1 3 323.287 3.004 50 0 DGAAHM O=S(=O)([N-][C@@H]1CCCc2ccccc21)c1ccc(Cl)nc1 ZINC000006581600 181356923 /nfs/dbraw/zinc/35/69/23/181356923.db2.gz WJYMVNOHDGMXJW-CQSZACIVSA-N -1 3 322.817 3.091 50 0 DGAAHM CCOC(=O)c1c(C)c(C)sc1[N-]C(=O)c1cc(C)no1 ZINC000006738092 181379624 /nfs/dbraw/zinc/37/96/24/181379624.db2.gz UTYPDSOJNDKXEZ-UHFFFAOYSA-N -1 3 308.359 3.090 50 0 DGAAHM CCCc1nc(CN2[C@H](C(=O)[O-])C[C@H]3CCCC[C@@H]32)cs1 ZINC000249722748 284122573 /nfs/dbraw/zinc/12/25/73/284122573.db2.gz LHBWENSSOWYOGJ-XBFCOCLRSA-N -1 3 308.447 3.313 50 0 DGAAHM COc1cccc(-c2nc3c[nH]n(C[C@@H]4CC=CCC4)c-3n2)c1[O-] ZINC000020136592 182190934 /nfs/dbraw/zinc/19/09/34/182190934.db2.gz FURDHSNEISHJCC-GFCCVEGCSA-N -1 3 324.384 3.497 50 0 DGAAHM C[C@H](NC(=O)c1ccccc1[O-])c1ccc(-n2ccnc2)cc1 ZINC000021920837 182298036 /nfs/dbraw/zinc/29/80/36/182298036.db2.gz JMGNWQCUKOGDDM-ZDUSSCGKSA-N -1 3 307.353 3.069 50 0 DGAAHM CN(C)Cc1ccccc1CNC(=O)c1cc(Cl)ccc1[O-] ZINC000021938384 182298595 /nfs/dbraw/zinc/29/85/95/182298595.db2.gz KZYQBGMOZZVBSW-UHFFFAOYSA-N -1 3 318.804 3.037 50 0 DGAAHM CC(C)Nc1nc(C(=O)[N-]c2nnc(C(C)C)s2)cs1 ZINC000040267939 183049923 /nfs/dbraw/zinc/04/99/23/183049923.db2.gz MZNPFCJTSLXWCF-UHFFFAOYSA-N -1 3 311.436 3.191 50 0 DGAAHM CC(C)(C)c1nnc([N-]C(=O)c2csc(NC3CC3)n2)s1 ZINC000040268783 183050050 /nfs/dbraw/zinc/05/00/50/183050050.db2.gz BMNWCJPJMRUXET-UHFFFAOYSA-N -1 3 323.447 3.119 50 0 DGAAHM Cc1ccccc1C[C@H](C)NC(=O)c1cc(=O)c2ccccc2[n-]1 ZINC000056084343 184004289 /nfs/dbraw/zinc/00/42/89/184004289.db2.gz WKODHARYJDOCAZ-AWEZNQCLSA-N -1 3 320.392 3.198 50 0 DGAAHM C[C@@H](Oc1cccc(C(C)(C)C)c1)C(=O)Nc1ncccc1[O-] 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CC1(C)Cc2ccccc2-c2nc(CN3CCCCC3)[n-]c(=O)c21 ZINC000020029320 275873505 /nfs/dbraw/zinc/87/35/05/275873505.db2.gz PEQYJPUDEWBTFF-UHFFFAOYSA-N -1 3 323.440 3.257 50 0 DGAAHM CC(C)n1c(=O)c2sc(N3CCC(C)CC3)nc2[n-]c1=S ZINC000100070889 276081344 /nfs/dbraw/zinc/08/13/44/276081344.db2.gz AYGMUYJJZBLCJX-UHFFFAOYSA-N -1 3 324.475 3.333 50 0 DGAAHM Cc1ccc(NC(=O)c2cncc(Br)c2)c([O-])c1 ZINC000000206256 431144193 /nfs/dbraw/zinc/14/41/93/431144193.db2.gz UKTAVCOVENHZKB-UHFFFAOYSA-N -1 3 307.147 3.110 50 0 DGAAHM Cc1ccc(NC(=S)NC(=O)c2ccccc2Cl)c([O-])c1 ZINC000000456295 431186333 /nfs/dbraw/zinc/18/63/33/431186333.db2.gz QODSLKXKAIIDHQ-UHFFFAOYSA-N -1 3 320.801 3.481 50 0 DGAAHM CC(NC(=O)Nc1ccccc1[O-])(C(F)(F)F)C(F)(F)F ZINC000000509519 431193758 /nfs/dbraw/zinc/19/37/58/431193758.db2.gz BOQJSNYKJVSURO-UHFFFAOYSA-N -1 3 316.201 3.397 50 0 DGAAHM Cc1cc(C)c(N2C(=O)CC(N(O)c3ccccc3)=C2[O-])c(C)c1 ZINC000000522331 431195524 /nfs/dbraw/zinc/19/55/24/431195524.db2.gz SOLSBNNAFWBRAZ-MRXNPFEDSA-N -1 3 324.380 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CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccccc2Cl)cc1 ZINC000000235586 431150605 /nfs/dbraw/zinc/15/06/05/431150605.db2.gz QYWWDOCSYBFGOY-UHFFFAOYSA-N -1 3 324.789 3.099 50 0 DGAAHM CC1=C[C@@]([O-])(C(F)(F)F)N(C(=O)c2ccc(C)cc2Cl)N1 ZINC000000613171 431204043 /nfs/dbraw/zinc/20/40/43/431204043.db2.gz ATHHFUGFYHVSCJ-GFCCVEGCSA-N -1 3 320.698 3.121 50 0 DGAAHM O=S(=O)([N-]c1ccc(F)cc1F)c1ccc(Cl)cc1 ZINC000003093875 431282557 /nfs/dbraw/zinc/28/25/57/431282557.db2.gz KUDIENBHJUILBC-UHFFFAOYSA-N -1 3 303.717 3.419 50 0 DGAAHM CSc1nsc([N-]C(=O)c2ccc(F)cc2Cl)n1 ZINC000071794668 431290720 /nfs/dbraw/zinc/29/07/20/431290720.db2.gz QEKAIFICEAVFQR-UHFFFAOYSA-N -1 3 303.771 3.305 50 0 DGAAHM C[C@H]1Cc2ccccc2[C@@H]1NC(=O)c1c[n-]c2ccccc2c1=O ZINC000071908583 431314666 /nfs/dbraw/zinc/31/46/66/431314666.db2.gz LJSGVWWXEOHPAY-KPZWWZAWSA-N -1 3 318.376 3.191 50 0 DGAAHM Cc1ccc(C(=O)OCC(=O)[N-]c2cc(C(C)(C)C)no2)s1 ZINC000009610023 431439349 /nfs/dbraw/zinc/43/93/49/431439349.db2.gz PWDMWEBQYORVDF-UHFFFAOYSA-N -1 3 322.386 3.138 50 0 DGAAHM O=C([N-]c1nnc(-c2ccco2)s1)c1ccc(F)cc1F ZINC000009544702 431440039 /nfs/dbraw/zinc/44/00/39/431440039.db2.gz FHXFXZVAIDYOOB-UHFFFAOYSA-N -1 3 307.281 3.329 50 0 DGAAHM CC[C@@H](Oc1ccccc1F)C(=O)[N-]c1onc2c1CCCC2 ZINC000011917444 431487329 /nfs/dbraw/zinc/48/73/29/431487329.db2.gz ALWKTPIHHSUTBX-CQSZACIVSA-N -1 3 318.348 3.489 50 0 DGAAHM NC(=O)C[C@@H](c1ccccc1)c1cc(Br)ccc1[O-] ZINC000012375968 431502296 /nfs/dbraw/zinc/50/22/96/431502296.db2.gz UPBJZWYIQZMIMM-LBPRGKRZSA-N -1 3 320.186 3.162 50 0 DGAAHM O=C1N[C@H](c2ccc([O-])c(Br)c2)Nc2ccccc21 ZINC000012533773 431512306 /nfs/dbraw/zinc/51/23/06/431512306.db2.gz VNKVVKZDHIQVQO-CYBMUJFWSA-N -1 3 319.158 3.009 50 0 DGAAHM O=c1[n-]c(-c2ccc(C(F)(F)F)cc2)nc2c1CSCC2 ZINC000013467799 431556469 /nfs/dbraw/zinc/55/64/69/431556469.db2.gz KLGQSVMIPOVQAX-UHFFFAOYSA-N -1 3 312.316 3.245 50 0 in-vitro DGAAHM COc1ccc(-n2cc3c(n2)c(-c2ccccc2)n[n-]c3=O)cc1 ZINC000013637216 431560252 /nfs/dbraw/zinc/56/02/52/431560252.db2.gz 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DGAAHM COc1cc(/C=C\c2ccncn2)cc(Br)c1[O-] ZINC000436865135 434141469 /nfs/dbraw/zinc/14/14/69/434141469.db2.gz QGQBKBDGCQYHAL-IHWYPQMZSA-N -1 3 307.147 3.124 50 0 DGAAHM CSc1ncc(C(=O)[O-])c(-c2ccc([C@@H](C)N(C)C)cc2)n1 ZINC000534670406 334320061 /nfs/dbraw/zinc/32/00/61/334320061.db2.gz RZNYYCBLGRHBND-SNVBAGLBSA-N -1 3 317.414 3.186 50 0 DGAAHM Cc1cc([N-]C(=O)N(C)[C@@H]2CCCN(c3ccccc3)C2)on1 ZINC000096406786 337381821 /nfs/dbraw/zinc/38/18/21/337381821.db2.gz HSMSMODDFKWSEW-OAHLLOKOSA-N -1 3 314.389 3.116 50 0 DGAAHM COc1ccc([O-])c(/C=C(\C#N)C(=O)N[C@@H]2CCCC[C@H]2C)c1 ZINC000004979918 627235668 /nfs/dbraw/zinc/23/56/68/627235668.db2.gz PBRQEXKWRUASAX-SYLKQSLASA-N -1 3 314.385 3.003 50 0 DGAAHM Cc1ncc(CO)c(CN[C@@H](c2ccco2)c2ccccc2)c1[O-] ZINC000326393883 655721922 /nfs/dbraw/zinc/72/19/22/655721922.db2.gz GKJREMRFIDSHPN-GOSISDBHSA-N -1 3 324.380 3.060 50 0 DGAAHM CC[C@@H](OC1CCCCC1)c1nc(-c2cc(=O)[n-]cn2)no1 ZINC000952992925 662210802 /nfs/dbraw/zinc/21/08/02/662210802.db2.gz 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O=C([N-]CCc1cccc(Cl)c1)C(Cl)(Cl)Cl ZINC000000475033 431189912 /nfs/dbraw/zinc/18/99/12/431189912.db2.gz YYJXHGJJZQOOPF-UHFFFAOYSA-N -1 3 301.000 3.369 50 0 DGAAHM O=S(=O)([N-]Cc1ccco1)c1ccc(Cl)cc1Cl ZINC000000283068 431160748 /nfs/dbraw/zinc/16/07/48/431160748.db2.gz XOCRSULUCSWBKK-UHFFFAOYSA-N -1 3 306.170 3.065 50 0 DGAAHM CC(C)(C)NC(=O)c1cccc(NC(=O)c2cccc([O-])c2)c1 ZINC000001062654 431214255 /nfs/dbraw/zinc/21/42/55/431214255.db2.gz RFXPFBZOISMUJH-UHFFFAOYSA-N -1 3 312.369 3.173 50 0 DGAAHM Cc1cccc(N2CCN(C(=S)c3ccccc3[O-])CC2)c1 ZINC000001153941 431218049 /nfs/dbraw/zinc/21/80/49/431218049.db2.gz DQAIIDCAGISQLZ-UHFFFAOYSA-N -1 3 312.438 3.198 50 0 DGAAHM COc1ccc(-c2nsc([N-]C(=O)c3occc3C)n2)cc1 ZINC000069895328 431229673 /nfs/dbraw/zinc/22/96/73/431229673.db2.gz ZOMUARCVHKUYSB-UHFFFAOYSA-N -1 3 315.354 3.367 50 0 DGAAHM O=c1[n-]n(C2CCCC2)c2c1[C@H](c1ccc(O)cc1)CC(=O)N2 ZINC000071283207 431276887 /nfs/dbraw/zinc/27/68/87/431276887.db2.gz LDFUBJJHEMNAQV-ZDUSSCGKSA-N -1 3 313.357 3.121 50 0 DGAAHM Cc1csc(C2CCN(C(=O)c3ccccc3[O-])CC2)n1 ZINC000071855421 431298106 /nfs/dbraw/zinc/29/81/06/431298106.db2.gz YBLPGGAMKCGQPO-UHFFFAOYSA-N -1 3 302.399 3.177 50 0 DGAAHM Cc1csc(C2CCN(C(=O)c3ccc(C)cc3[O-])CC2)n1 ZINC000071855416 431300064 /nfs/dbraw/zinc/30/00/64/431300064.db2.gz FUEKEMPPQYAHOZ-UHFFFAOYSA-N -1 3 316.426 3.485 50 0 DGAAHM O=c1[n-]n(C2CCCC2)c2c1[C@@H](c1cccs1)CC(=O)N2 ZINC000072117750 431332995 /nfs/dbraw/zinc/33/29/95/431332995.db2.gz ASWLTMDBVYPVBY-SNVBAGLBSA-N -1 3 303.387 3.239 50 0 DGAAHM O=S(=O)([N-]c1ccc(F)cc1F)c1cccc(Cl)c1 ZINC000007405055 431348069 /nfs/dbraw/zinc/34/80/69/431348069.db2.gz GQKUPJILOYHDFA-UHFFFAOYSA-N -1 3 303.717 3.419 50 0 DGAAHM COc1cc(S(=O)(=O)[N-]c2ccc(F)cc2)c(C)cc1C ZINC000011613849 431477390 /nfs/dbraw/zinc/47/73/90/431477390.db2.gz KCTKFUKMRWXNMW-UHFFFAOYSA-N -1 3 309.362 3.252 50 0 DGAAHM CC(=O)Nc1ccc(SCC(=O)Nc2ccccc2[O-])cc1 ZINC000009364383 431429927 /nfs/dbraw/zinc/42/99/27/431429927.db2.gz XSWDKBLXTKRXCU-UHFFFAOYSA-N -1 3 316.382 3.081 50 0 DGAAHM O=C(Nc1ncccc1[O-])c1cc(F)c(Cl)cc1Cl ZINC000009315769 431430591 /nfs/dbraw/zinc/43/05/91/431430591.db2.gz DVHBGQLWRDVUHC-UHFFFAOYSA-N -1 3 301.104 3.485 50 0 DGAAHM C[C@@H](NC(=O)c1ccc2n[n-]nc2c1)c1ccc2c(c1)CCCC2 ZINC000012579674 431519537 /nfs/dbraw/zinc/51/95/37/431519537.db2.gz MAFORVRRBXIODJ-GFCCVEGCSA-N -1 3 320.396 3.328 50 0 DGAAHM NC(=O)C[C@H](c1ccccc1)c1cc(Br)ccc1[O-] ZINC000012375967 431503973 /nfs/dbraw/zinc/50/39/73/431503973.db2.gz UPBJZWYIQZMIMM-GFCCVEGCSA-N -1 3 320.186 3.162 50 0 DGAAHM O=C1c2c(c(Cl)ccc2Cl)C(=O)N1c1ccccc1[O-] ZINC000000434957 280330239 /nfs/dbraw/zinc/33/02/39/280330239.db2.gz VUNBUOLLCKVGMS-UHFFFAOYSA-N -1 3 308.120 3.500 50 0 DGAAHM COc1cn(-c2ccccc2)nc1C(=O)Nc1ccc(C)cc1[O-] ZINC000017410354 431614665 /nfs/dbraw/zinc/61/46/65/431614665.db2.gz GGNXWFQIVHTAQB-UHFFFAOYSA-N -1 3 323.352 3.147 50 0 DGAAHM O=C(Nc1cc(-c2ccccc2)[nH]n1)c1cc(-c2ccco2)[n-]n1 ZINC000028245808 431703133 /nfs/dbraw/zinc/70/31/33/431703133.db2.gz DVVLDYXDUMALEG-UHFFFAOYSA-N -1 3 319.324 3.312 50 0 DGAAHM O=C(Nc1cc(-c2ccccc2)[nH]n1)c1cc(-c2ccco2)n[n-]1 ZINC000028245808 431703137 /nfs/dbraw/zinc/70/31/37/431703137.db2.gz DVVLDYXDUMALEG-UHFFFAOYSA-N -1 3 319.324 3.312 50 0 DGAAHM CC(C)c1cc(C(=O)N2CCO[C@H](C)C2)c([O-])c(C(C)C)c1 ZINC000032865737 431797441 /nfs/dbraw/zinc/79/74/41/431797441.db2.gz JICPMJRRNVMCJB-CYBMUJFWSA-N -1 3 305.418 3.500 50 0 DGAAHM Cc1cc(=O)[n-]c(CNc2cc(C)c3cc4c(cc3n2)CCC4)n1 ZINC000055091176 431976065 /nfs/dbraw/zinc/97/60/65/431976065.db2.gz XTBPCOSNPZXTQB-UHFFFAOYSA-N -1 3 320.396 3.036 50 0 DGAAHM COCCN(C/C=C/c1ccccc1)Cc1nc(C)ccc1[O-] ZINC000055244120 431978726 /nfs/dbraw/zinc/97/87/26/431978726.db2.gz NCSMYRWSUHKQKN-RMKNXTFCSA-N -1 3 312.413 3.257 50 0 DGAAHM CC[C@@H](C)n1ncc(C(=O)Nc2ncccc2[O-])c1C1CC1 ZINC000097371240 431967731 /nfs/dbraw/zinc/96/77/31/431967731.db2.gz HZOFCTSSRLLIPQ-SNVBAGLBSA-N -1 3 300.362 3.084 50 0 DGAAHM O=C(Nc1ccc([O-])cc1F)c1coc(Br)c1 ZINC000183256654 432274976 /nfs/dbraw/zinc/27/49/76/432274976.db2.gz BPPCMOHVDIAFQY-UHFFFAOYSA-N -1 3 300.083 3.139 50 0 DGAAHM C[C@H]1CCC[C@@H](O)CCCC=Cc2cc([O-])cc(O)c2C(=O)O1 ZINC000253683215 432402419 /nfs/dbraw/zinc/40/24/19/432402419.db2.gz FPQFYIAXQDXNOR-JSGCOSHPSA-N -1 3 320.385 3.371 50 0 biogenic,in-vitro DGAAHM COc1ccc([C@@H](N[C@H](C)c2nc(C)cc(=O)[n-]2)C2CC2)cc1 ZINC000192767043 432411250 /nfs/dbraw/zinc/41/12/50/432411250.db2.gz NVADJRHYLARDGQ-PXAZEXFGSA-N -1 3 313.401 3.301 50 0 DGAAHM Cc1n[nH]c(C(F)F)c1[N-]S(=O)(=O)C=Cc1ccccc1 ZINC000222096635 432669472 /nfs/dbraw/zinc/66/94/72/432669472.db2.gz WHGHVAXVJPEQBT-FPLPWBNLSA-N -1 3 313.329 3.068 50 0 DGAAHM Cc1nc2ccccc2c2c1C(=O)N(c1ccc([O-])cc1)C2=O ZINC000004506530 282074859 /nfs/dbraw/zinc/07/48/59/282074859.db2.gz FWYMDSLUOLDCIR-UHFFFAOYSA-N -1 3 304.305 3.049 50 0 DGAAHM C[C@@H](Cc1cc2ccccc2o1)[N-]S(=O)(=O)c1cccs1 ZINC000244986112 432823681 /nfs/dbraw/zinc/82/36/81/432823681.db2.gz JGPPVWPJCDKBLW-NSHDSACASA-N -1 3 321.423 3.404 50 0 DGAAHM CN(C)Cc1nc2c(c(=O)[n-]1)C1(CCCCC1)Cc1ccccc1-2 ZINC000019119246 289226817 /nfs/dbraw/zinc/22/68/17/289226817.db2.gz WZMANQMGHXGGLB-UHFFFAOYSA-N -1 3 323.440 3.257 50 0 DGAAHM COc1cc2c(c(OC)c1)[C@@H](c1ccc(F)cc1[O-])CC(=O)N2 ZINC000065404900 295031203 /nfs/dbraw/zinc/03/12/03/295031203.db2.gz DZFKONZMYCPISF-GFCCVEGCSA-N -1 3 317.316 3.023 50 0 DGAAHM Cc1cc(S(=O)(=O)[N-]c2cc(CN(C)C)ccc2C)c(C)o1 ZINC000097103186 323210292 /nfs/dbraw/zinc/21/02/92/323210292.db2.gz GURNJMDYHUSBMS-UHFFFAOYSA-N -1 3 322.430 3.067 50 0 DGAAHM COc1ccc(C)cc1NC(=O)C(=S)[N-]Cc1ccccc1 ZINC000000031488 545643599 /nfs/dbraw/zinc/64/35/99/545643599.db2.gz PCBFLQMUZMTCHL-UHFFFAOYSA-N -1 3 314.410 3.059 50 0 DGAAHM Cc1nc2c(s1)CCC[C@H]2NC(=O)Cc1ccc([O-])c(F)c1 ZINC001772701580 1176671355 /nfs/dbraw/zinc/67/13/55/1176671355.db2.gz ACDBIVIGJVSYSP-GFCCVEGCSA-N -1 3 320.389 3.033 50 0 DGAAHM CCc1ccc(-c2cc([N-]C(=O)[C@H](C)n3ccnc3)on2)cc1 ZINC000079099389 185158318 /nfs/dbraw/zinc/15/83/18/185158318.db2.gz WIJGNMXAYCXEBM-LBPRGKRZSA-N -1 3 310.357 3.300 50 0 DGAAHM COCCCOc1ccccc1NCc1nc(C)ccc1[O-] ZINC000095428808 185362335 /nfs/dbraw/zinc/36/23/35/185362335.db2.gz NBQFFVLLCURRIT-UHFFFAOYSA-N -1 3 302.374 3.123 50 0 DGAAHM O=S(=O)(CC1CCC1)[N-]c1ccc(F)cc1C(F)(F)F ZINC000095466423 185371749 /nfs/dbraw/zinc/37/17/49/185371749.db2.gz CFSBWIZLGOWTQF-UHFFFAOYSA-N -1 3 311.300 3.386 50 0 DGAAHM O=C(Nc1ccc2c(c1)OCO2)c1cc(-c2ccccc2[O-])on1 ZINC000003908588 181056757 /nfs/dbraw/zinc/05/67/57/181056757.db2.gz IHAHMLJEYINXHQ-UHFFFAOYSA-N -1 3 324.292 3.028 50 0 DGAAHM CCCCC1=C[C@@]([O-])(C(F)(F)F)N(C(=O)c2ccccc2)N1 ZINC000004104578 181073315 /nfs/dbraw/zinc/07/33/15/181073315.db2.gz HOHBDZSAXQWNPP-CQSZACIVSA-N -1 3 314.307 3.330 50 0 DGAAHM [O-]c1ccc(-c2nnc(S[C@@H]3CC3(Cl)Cl)o2)cc1 ZINC000004735860 181144458 /nfs/dbraw/zinc/14/44/58/181144458.db2.gz OVPNSZIDIJUZFR-MRVPVSSYSA-N -1 3 303.170 3.481 50 0 DGAAHM CCc1nnsc1C(=O)[N-]c1nc2ccc(C)cc2s1 ZINC000004941944 181176585 /nfs/dbraw/zinc/17/65/85/181176585.db2.gz YJHAJICWZHYONH-UHFFFAOYSA-N -1 3 304.400 3.271 50 0 DGAAHM Cc1nc(C(F)(F)F)c(-c2nc(-c3ccccn3)n[n-]2)s1 ZINC000005753145 181280981 /nfs/dbraw/zinc/28/09/81/181280981.db2.gz KOMAJQHKMIWYKT-UHFFFAOYSA-N -1 3 311.292 3.317 50 0 DGAAHM CON(C)Cn1[n-]c(-c2cc(Cl)cc(Cl)c2)nc1=S ZINC000170641093 432074287 /nfs/dbraw/zinc/07/42/87/432074287.db2.gz OOUNOOPDBVRJOE-UHFFFAOYSA-N -1 3 319.217 3.365 50 0 DGAAHM O=C([O-])[C@@H](CC(=O)c1ccc(Cl)cc1)NCc1cccs1 ZINC000006251580 181322461 /nfs/dbraw/zinc/32/24/61/181322461.db2.gz OJEQASZBWFPBMY-CYBMUJFWSA-N -1 3 323.801 3.217 50 0 DGAAHM CCc1cc2c(CN3CCC(C)CC3)cc(=O)oc2cc1[O-] ZINC000006609616 181360745 /nfs/dbraw/zinc/36/07/45/181360745.db2.gz WIJKMEBXZKUHRA-UHFFFAOYSA-N -1 3 301.386 3.293 50 0 DGAAHM CCCCc1ccc(C(=O)Nc2cccc(-c3nnn[n-]3)c2)cc1 ZINC000006698357 181371776 /nfs/dbraw/zinc/37/17/76/181371776.db2.gz GPSZIKXIXHHJKI-UHFFFAOYSA-N -1 3 321.384 3.462 50 0 DGAAHM CCCCc1ccc(C(=O)Nc2cccc(-c3nn[n-]n3)c2)cc1 ZINC000006698357 181371777 /nfs/dbraw/zinc/37/17/77/181371777.db2.gz GPSZIKXIXHHJKI-UHFFFAOYSA-N -1 3 321.384 3.462 50 0 DGAAHM CC[C@H](C)[N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1OC ZINC000006703741 181375240 /nfs/dbraw/zinc/37/52/40/181375240.db2.gz GBHAUHVXTIWQPZ-ZETCQYMHSA-N -1 3 312.218 3.079 50 0 DGAAHM COc1ccc(CNCc2c3ccccc3n(C)c2C(=O)[O-])cc1 ZINC000006919875 181406498 /nfs/dbraw/zinc/40/64/98/181406498.db2.gz DIPPWRDUYOIVFN-UHFFFAOYSA-N -1 3 324.380 3.175 50 0 DGAAHM COc1ccc(C(=O)NCCc2ccc(Cl)cc2)c([O-])c1 ZINC000012928781 181812768 /nfs/dbraw/zinc/81/27/68/181812768.db2.gz KAVNAFJBBCXNKM-UHFFFAOYSA-N -1 3 305.761 3.027 50 0 DGAAHM O=S(=O)([N-]c1cc(F)ccc1F)c1cc(F)cc(F)c1 ZINC000016129376 182034893 /nfs/dbraw/zinc/03/48/93/182034893.db2.gz FGDJYMOMVQZLBT-UHFFFAOYSA-N -1 3 305.252 3.044 50 0 DGAAHM O=C(Nc1ccccc1[O-])c1cc(Cl)c2c(c1)OCCCO2 ZINC000009908489 284372295 /nfs/dbraw/zinc/37/22/95/284372295.db2.gz PXRIYADLQOQVNN-UHFFFAOYSA-N -1 3 319.744 3.459 50 0 DGAAHM CCc1cc2c([nH]c(=S)n(-c3ccc(C)cc3[O-])c2=O)s1 ZINC000017054690 182071917 /nfs/dbraw/zinc/07/19/17/182071917.db2.gz KKQQNNTXNNRRAD-UHFFFAOYSA-N -1 3 318.423 3.312 50 0 DGAAHM O=C(Nc1ccc(F)c(F)c1)c1cc(-c2ccccn2)[n-]n1 ZINC000021648147 182281865 /nfs/dbraw/zinc/28/18/65/182281865.db2.gz FTZDODBDRMLRMM-UHFFFAOYSA-N -1 3 300.268 3.002 50 0 DGAAHM O=C(Nc1ncccc1[O-])c1ccc(OCc2cccnc2)cc1 ZINC000023114452 182347596 /nfs/dbraw/zinc/34/75/96/182347596.db2.gz MWMAUBHKCGESSV-UHFFFAOYSA-N -1 3 321.336 3.014 50 0 DGAAHM CCN(CC)Cc1nc(=O)c2cc(-c3ccccc3)sc2[n-]1 ZINC000039978740 183026956 /nfs/dbraw/zinc/02/69/56/183026956.db2.gz VHVHNUDYOPIFEJ-UHFFFAOYSA-N -1 3 313.426 3.493 50 0 DGAAHM Cc1noc(C)c1CN(C)C(=O)c1cc2c(cc1[O-])CCCC2 ZINC000065617724 184374521 /nfs/dbraw/zinc/37/45/21/184374521.db2.gz PMFHVTBNRXKVBT-UHFFFAOYSA-N -1 3 314.385 3.148 50 0 DGAAHM O=C1c2cc(Cl)c(Cl)cc2C(=O)N1c1ccccc1[O-] ZINC000000191316 285014743 /nfs/dbraw/zinc/01/47/43/285014743.db2.gz WYBKTJKBZBNBAY-UHFFFAOYSA-N -1 3 308.120 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/nfs/dbraw/zinc/33/40/58/400334058.db2.gz JUNAHVQSOWUSJY-LLVKDONJSA-N -1 3 301.390 3.049 50 0 DGAAHM CC(=O)c1cccc(NC(=O)NCc2ccc([O-])c(F)c2)c1 ZINC000075143705 400561876 /nfs/dbraw/zinc/56/18/76/400561876.db2.gz GQHDQFUCHWCIES-UHFFFAOYSA-N -1 3 302.305 3.056 50 0 DGAAHM CCOc1ccc([N+](=O)[O-])cc1CNCCCCCCC(=O)[O-] ZINC000170612905 400766627 /nfs/dbraw/zinc/76/66/27/400766627.db2.gz FWDLNKJRFUWVIH-UHFFFAOYSA-N -1 3 324.377 3.118 50 0 DGAAHM CCN(Cc1cccc(NCc2nc(C)ccc2[O-])c1)C(C)=O ZINC000078975368 400838621 /nfs/dbraw/zinc/83/86/21/400838621.db2.gz FYTPOXKZNJCPLU-UHFFFAOYSA-N -1 3 313.401 3.076 50 0 DGAAHM CC(C)(C)OC(=O)N1NC2=C(CCCCC2)[C@]1([O-])C(F)(F)F ZINC000004503225 277196726 /nfs/dbraw/zinc/19/67/26/277196726.db2.gz KPWCHMCWGLGPEW-RNCFNFMXSA-N -1 3 322.327 3.424 50 0 DGAAHM O=C([N-]C(=O)c1c(F)cccc1F)Nc1c(F)cccc1F ZINC000000092109 431121884 /nfs/dbraw/zinc/12/18/84/431121884.db2.gz JGIMSSXFWVLFJA-UHFFFAOYSA-N -1 3 312.222 3.205 50 0 DGAAHM CCCc1cc(C(=O)Cc2ccc3c(c2)OCO3)c(O)cc1[O-] ZINC000000138875 431130031 /nfs/dbraw/zinc/13/00/31/431130031.db2.gz SOIFXIDUZIIFTO-UHFFFAOYSA-N -1 3 314.337 3.204 50 0 biogenic DGAAHM C[C@H](CC(=O)Nc1ccccc1-c1nnn[n-]1)CC(C)(C)C ZINC000068741322 431137553 /nfs/dbraw/zinc/13/75/53/431137553.db2.gz JKVGKRVXPZYPQI-LLVKDONJSA-N -1 3 301.394 3.268 50 0 DGAAHM C[C@H](CC(=O)Nc1ccccc1-c1nn[n-]n1)CC(C)(C)C ZINC000068741322 431137557 /nfs/dbraw/zinc/13/75/57/431137557.db2.gz JKVGKRVXPZYPQI-LLVKDONJSA-N -1 3 301.394 3.268 50 0 DGAAHM Cc1ccc(C(=O)N2NC(CC(C)C)=C[C@@]2([O-])C(F)(F)F)o1 ZINC000000356277 431171408 /nfs/dbraw/zinc/17/14/08/431171408.db2.gz GCBFENZUJLLWSP-CYBMUJFWSA-N -1 3 318.295 3.087 50 0 DGAAHM COc1ccc(S(=O)(=O)[N-]c2ccc(F)c(Cl)c2)cc1 ZINC000000255545 431154441 /nfs/dbraw/zinc/15/44/41/431154441.db2.gz STIGGSOHHZUGKX-UHFFFAOYSA-N -1 3 315.753 3.289 50 0 DGAAHM CC(C)CC1=C[C@]([O-])(C(F)(F)F)N(C(=O)OC(C)(C)C)N1 ZINC000000270164 431156497 /nfs/dbraw/zinc/15/64/97/431156497.db2.gz MCIOVEGBMDPCAW-LBPRGKRZSA-N -1 3 310.316 3.280 50 0 DGAAHM O=C([N-]c1nnc(Cc2ccc(F)cc2)s1)c1ccco1 ZINC000000278911 431160219 /nfs/dbraw/zinc/16/02/19/431160219.db2.gz LOKUZMRXRHFABR-UHFFFAOYSA-N -1 3 303.318 3.113 50 0 DGAAHM COc1ccc(Cl)cc1S(=O)(=O)[N-][C@@H]1CCCC[C@H]1C ZINC000001067474 431213917 /nfs/dbraw/zinc/21/39/17/431213917.db2.gz NNFOCQBWZAWRKZ-ZYHUDNBSSA-N -1 3 317.838 3.206 50 0 DGAAHM Cc1nn(C)c(C)c1[C@@H]1SC(C)=Nc2c1c(=O)[n-]n2C(C)C ZINC000071284510 431276495 /nfs/dbraw/zinc/27/64/95/431276495.db2.gz XRQDXPASUVGCJW-ZDUSSCGKSA-N -1 3 319.434 3.406 50 0 DGAAHM CC(C)n1[nH]c(=O)c2c1NC(=O)C[C@H]2c1ccc([O-])c(Cl)c1 ZINC000071282866 431276833 /nfs/dbraw/zinc/27/68/33/431276833.db2.gz YSLZGGQZCGOOCO-VIFPVBQESA-N -1 3 321.764 3.240 50 0 DGAAHM CC(=O)Oc1ccc(C(=O)COc2ccc(F)cc2)c([O-])c1C ZINC000003211834 431286852 /nfs/dbraw/zinc/28/68/52/431286852.db2.gz GXVWRNNJOQKXNP-UHFFFAOYSA-N -1 3 318.300 3.027 50 0 DGAAHM COc1ccc(CNC(=O)c2c[n-]nc2-c2cccs2)cc1 ZINC000071115953 431272863 /nfs/dbraw/zinc/27/28/63/431272863.db2.gz MIMUXBJAYIEKHI-UHFFFAOYSA-N -1 3 313.382 3.077 50 0 DGAAHM COc1ccc2c(CC(=O)[N-]OCc3ccccc3)coc2c1 ZINC000008776619 431415244 /nfs/dbraw/zinc/41/52/44/431415244.db2.gz BPMHYUDUASVLIP-UHFFFAOYSA-N -1 3 311.337 3.232 50 0 DGAAHM CC(=O)c1sc([N-]C(=O)c2ccno2)nc1-c1ccccc1 ZINC000010253835 431455750 /nfs/dbraw/zinc/45/57/50/431455750.db2.gz STNFXJQSKXWSKB-UHFFFAOYSA-N -1 3 313.338 3.253 50 0 DGAAHM COC(=O)[C@H](C)Sc1nnc([N-]c2ccccc2F)s1 ZINC000009366428 431433795 /nfs/dbraw/zinc/43/37/95/431433795.db2.gz CGOPIIVNLIAZMN-ZETCQYMHSA-N -1 3 313.379 3.074 50 0 DGAAHM O=C(COc1cccc(Br)c1)Nc1ccccc1[O-] ZINC000009478440 431435769 /nfs/dbraw/zinc/43/57/69/431435769.db2.gz CYFNWBVSWYOKJV-UHFFFAOYSA-N -1 3 322.158 3.172 50 0 DGAAHM Cc1cc(C)cc(OCC(=O)[N-]c2onc3c2C[C@H](C)CC3)c1 ZINC000011915478 431487599 /nfs/dbraw/zinc/48/75/99/431487599.db2.gz MNLXCLPFITZAHD-LLVKDONJSA-N -1 3 314.385 3.434 50 0 DGAAHM C[C@@H]1CCc2noc([N-]C(=O)COc3cccc(Cl)c3)c2C1 ZINC000011915473 431488137 /nfs/dbraw/zinc/48/81/37/431488137.db2.gz LSMXFEBTTHTWOW-SNVBAGLBSA-N -1 3 320.776 3.470 50 0 DGAAHM Cc1nnc(NC(=O)c2cnc3ccc(Cl)cc3c2[O-])s1 ZINC000012391226 431506952 /nfs/dbraw/zinc/50/69/52/431506952.db2.gz MPVDBNWSAMQASF-UHFFFAOYSA-N -1 3 320.761 3.006 50 0 DGAAHM O=C([C@@H]1CCOc2ccccc21)N1CCCc2cccc([O-])c21 ZINC000107225318 280096800 /nfs/dbraw/zinc/09/68/00/280096800.db2.gz WMGDDNGAEPCFRT-OAHLLOKOSA-N -1 3 309.365 3.238 50 0 DGAAHM Cc1sc2ccccc2c1-c1nccn1Cc1cc(=O)[n-]cn1 ZINC000077522631 431604855 /nfs/dbraw/zinc/60/48/55/431604855.db2.gz OIWBUQQLZUXBLI-UHFFFAOYSA-N -1 3 322.393 3.205 50 0 DGAAHM O=C(c1ccc2n[n-]nc2c1)N1CCCC[C@H]1c1cccc(F)c1 ZINC000077489221 431600480 /nfs/dbraw/zinc/60/04/80/431600480.db2.gz KKLXSSQFRWIYQP-KRWDZBQOSA-N -1 3 324.359 3.464 50 0 DGAAHM Cc1cccc([C@H]2CCCN(C(=O)c3ccc4n[n-]nc4c3)C2)c1 ZINC000077344228 431585614 /nfs/dbraw/zinc/58/56/14/431585614.db2.gz SPWIJJKQLBVFOT-INIZCTEOSA-N -1 3 320.396 3.286 50 0 DGAAHM Cc1cc([N-]C(=O)c2noc3c2CCc2sccc2-3)no1 ZINC000015733163 280625595 /nfs/dbraw/zinc/62/55/95/280625595.db2.gz BYKORGIIDHYZSM-UHFFFAOYSA-N -1 3 301.327 3.050 50 0 DGAAHM Cc1ccc([C@@H]2CCCCN2C(=O)c2cc(Cl)[n-]c(=O)c2)o1 ZINC000121216185 431757411 /nfs/dbraw/zinc/75/74/11/431757411.db2.gz XHUGJEQGEDFOJY-LBPRGKRZSA-N -1 3 320.776 3.297 50 0 DGAAHM CCc1sc(C(=O)O[C@H](C)C(=O)[N-]c2cc(C)no2)cc1C ZINC000032876046 431798872 /nfs/dbraw/zinc/79/88/72/431798872.db2.gz UTWOGZUKEIDVLQ-SNVBAGLBSA-N -1 3 322.386 3.099 50 0 DGAAHM S=c1nc2ccccc2c2[n-]c(CCc3ccccc3)nn21 ZINC000032937949 431803469 /nfs/dbraw/zinc/80/34/69/431803469.db2.gz XDBCUGXHSAMXLJ-UHFFFAOYSA-N -1 3 306.394 3.351 50 0 DGAAHM COC(=O)c1[n-]nc(-c2ccc(Cl)cc2)c1Br ZINC000038478440 431855774 /nfs/dbraw/zinc/85/57/74/431855774.db2.gz IHXMTAMUFXSLOT-UHFFFAOYSA-N -1 3 315.554 3.279 50 0 DGAAHM COC(=O)c1n[n-]c(-c2ccc(Cl)cc2)c1Br ZINC000038478440 431855775 /nfs/dbraw/zinc/85/57/75/431855775.db2.gz IHXMTAMUFXSLOT-UHFFFAOYSA-N -1 3 315.554 3.279 50 0 DGAAHM Cc1cc(=O)[n-]c(-c2cccc(NC(=O)c3cccc(F)c3)c2)n1 ZINC000047318128 431908219 /nfs/dbraw/zinc/90/82/19/431908219.db2.gz QSGSXBRUSISDMF-UHFFFAOYSA-N -1 3 323.327 3.137 50 0 DGAAHM Cc1noc(C)c1CN1CCC[C@@H](c2ccc(C(=O)[O-])cc2)C1 ZINC000095354004 431922606 /nfs/dbraw/zinc/92/26/06/431922606.db2.gz BVXIGCSGUFEFLZ-MRXNPFEDSA-N -1 3 314.385 3.369 50 0 DGAAHM Cc1noc(C)c1CN1CCC[C@H](c2ccc(C(=O)[O-])cc2)C1 ZINC000095354003 431922940 /nfs/dbraw/zinc/92/29/40/431922940.db2.gz BVXIGCSGUFEFLZ-INIZCTEOSA-N -1 3 314.385 3.369 50 0 DGAAHM CSCC[C@@H]([N-]c1nnc(C)o1)c1nc2ccccc2[nH]1 ZINC000095384583 431924368 /nfs/dbraw/zinc/92/43/68/431924368.db2.gz BRQYEHIQHIHHRB-GFCCVEGCSA-N -1 3 303.391 3.161 50 0 DGAAHM COCCn1cc(C(=O)Nc2ccccc2[O-])c2ccccc21 ZINC000095373549 431924388 /nfs/dbraw/zinc/92/43/88/431924388.db2.gz IWVHRMGOEVPYMN-UHFFFAOYSA-N -1 3 310.353 3.246 50 0 DGAAHM COc1ccc(C(=O)NCC2(c3ccccc3)CCC2)c([O-])c1 ZINC000045728881 431888446 /nfs/dbraw/zinc/88/84/46/431888446.db2.gz CKVMDBYSQKMQPY-UHFFFAOYSA-N -1 3 311.381 3.253 50 0 DGAAHM Cn1cc(-c2nc(=O)c3c(-c4cccs4)csc3[n-]2)cn1 ZINC000054751836 431972957 /nfs/dbraw/zinc/97/29/57/431972957.db2.gz YKWFAMKJKUZJLW-UHFFFAOYSA-N -1 3 314.395 3.114 50 0 DGAAHM CC[C@@H](CO)N(Cc1ccsc1)Cc1ccc(C(=O)[O-])cc1 ZINC000055036463 431975553 /nfs/dbraw/zinc/97/55/53/431975553.db2.gz XKEUKSHFPLOBFJ-INIZCTEOSA-N -1 3 319.426 3.219 50 0 DGAAHM Cc1cc(I)cc(Br)c1[O-] ZINC000096028522 431934259 /nfs/dbraw/zinc/93/42/59/431934259.db2.gz XZSFEIYVULYJHA-UHFFFAOYSA-N -1 3 312.932 3.068 50 0 DGAAHM Cc1cc([N-]C(=O)N2CC(Cc3ccccc3Cl)C2)on1 ZINC000096454102 431951349 /nfs/dbraw/zinc/95/13/49/431951349.db2.gz FWFGEGCZPUYVQN-UHFFFAOYSA-N -1 3 305.765 3.343 50 0 DGAAHM c1csc(-c2nnc([N-]Cc3nc4c(s3)CCC4)o2)c1 ZINC000097114551 431962125 /nfs/dbraw/zinc/96/21/25/431962125.db2.gz WRVKQMJLUKUOCZ-UHFFFAOYSA-N -1 3 304.400 3.355 50 0 DGAAHM COc1cccc(C(=O)N[C@@H]2CCCc3sccc32)c1[O-] ZINC000061367893 432001655 /nfs/dbraw/zinc/00/16/55/432001655.db2.gz BXPJNTAYFIQGSI-GFCCVEGCSA-N -1 3 303.383 3.270 50 0 DGAAHM O=c1cc([C@H]2C[C@@H](Nc3ccc(Cl)cn3)C2)nc(C2CC2)[n-]1 ZINC000253535386 432399624 /nfs/dbraw/zinc/39/96/24/432399624.db2.gz NYXWEZYWDOLJDI-KLPPZKSPSA-N -1 3 316.792 3.466 50 0 DGAAHM COCc1ccc(C(=O)N[C@@H](C)c2ccc([O-])c(F)c2)s1 ZINC000216087883 432646391 /nfs/dbraw/zinc/64/63/91/432646391.db2.gz JGFNPVMGMGMZPU-VIFPVBQESA-N -1 3 309.362 3.230 50 0 DGAAHM CC[C@@H](C)Cc1c(C)sc2[n-]c(-c3ccncn3)nc(=O)c12 ZINC000225566349 432694372 /nfs/dbraw/zinc/69/43/72/432694372.db2.gz VZSNWAIHFPHMOM-SECBINFHSA-N -1 3 314.414 3.339 50 0 DGAAHM Cc1noc(-c2ccccc2)c1C(=O)Nc1nc(C)ccc1[O-] ZINC000225410806 432689807 /nfs/dbraw/zinc/68/98/07/432689807.db2.gz WJLFDXVJHRPHFQ-UHFFFAOYSA-N -1 3 309.325 3.311 50 0 DGAAHM Cc1ccc2c(c1)[C@H]([N-]c1nnc(CN(C)C)o1)CC(C)(C)O2 ZINC001772710454 1176676797 /nfs/dbraw/zinc/67/67/97/1176676797.db2.gz RIQBOHVZPZPARJ-CYBMUJFWSA-N -1 3 316.405 3.154 50 0 DGAAHM Cc1oc(-c2ccccc2)nc1CNC1(C(=O)[O-])CCCC1 ZINC000095428035 185362027 /nfs/dbraw/zinc/36/20/27/185362027.db2.gz IDIHJXGBXZQXLS-UHFFFAOYSA-N -1 3 300.358 3.137 50 0 DGAAHM CC[C@@H](C)n1nc(NC(=O)c2c[n-]c3ccccc3c2=O)cc1C ZINC000095463309 185371112 /nfs/dbraw/zinc/37/11/12/185371112.db2.gz FOSPCYLWFFFJPN-LLVKDONJSA-N -1 3 324.384 3.256 50 0 DGAAHM CC[C@@H](C)n1nc(NC(=O)c2cnc3ccccc3c2[O-])cc1C ZINC000095463309 185371113 /nfs/dbraw/zinc/37/11/13/185371113.db2.gz FOSPCYLWFFFJPN-LLVKDONJSA-N -1 3 324.384 3.256 50 0 DGAAHM COc1ccccc1OCCC(=O)Nc1ccc(C)cc1[O-] ZINC000003366473 181012327 /nfs/dbraw/zinc/01/23/27/181012327.db2.gz BIDHZJUJBKYZLA-UHFFFAOYSA-N -1 3 301.342 3.117 50 0 DGAAHM CCCCC1=C[C@]([O-])(C(F)(F)F)N(C(=O)c2ccccc2)N1 ZINC000004104579 181073475 /nfs/dbraw/zinc/07/34/75/181073475.db2.gz HOHBDZSAXQWNPP-AWEZNQCLSA-N -1 3 314.307 3.330 50 0 DGAAHM C[C@@H](OC(=O)c1ccc([O-])cc1)C(=O)c1ccc2c(c1)CCC2 ZINC000005693783 181273524 /nfs/dbraw/zinc/27/35/24/181273524.db2.gz JLZDTGLTEXVLBH-GFCCVEGCSA-N -1 3 310.349 3.309 50 0 DGAAHM CC(C)N(C(=O)CSc1n[n-]c(-c2cccs2)n1)C(C)C ZINC000005859785 181290591 /nfs/dbraw/zinc/29/05/91/181290591.db2.gz FYQBMCQIEIRSJI-UHFFFAOYSA-N -1 3 324.475 3.271 50 0 DGAAHM CC(C)n1ncc2cc(CNCc3ccc(C(=O)[O-])cc3)cnc21 ZINC000170090882 432072566 /nfs/dbraw/zinc/07/25/66/432072566.db2.gz HMGFEZCOEIESDD-UHFFFAOYSA-N -1 3 324.384 3.000 50 0 DGAAHM CCC(=O)c1ccc(OCC(=O)Nc2ccc(C)cc2[O-])cc1 ZINC000006542958 181352644 /nfs/dbraw/zinc/35/26/44/181352644.db2.gz ARRBDQIFJVIQHO-UHFFFAOYSA-N -1 3 313.353 3.311 50 0 DGAAHM COc1ccc([O-])c(-c2n[nH]cc2C(=O)c2ccccc2C)c1 ZINC000006690984 181371144 /nfs/dbraw/zinc/37/11/44/181371144.db2.gz AFXYRJMZSYYNNH-UHFFFAOYSA-N -1 3 308.337 3.330 50 0 DGAAHM O=S(=O)([N-]CC12CC3CC(CC(C3)C1)C2)c1cccs1 ZINC000006829223 181396740 /nfs/dbraw/zinc/39/67/40/181396740.db2.gz DADNJEPPZFPMDW-UHFFFAOYSA-N -1 3 311.472 3.243 50 0 DGAAHM O=C(c1cc(=O)c2ccccc2[n-]1)N1CCC[C@H]2CCCC[C@@H]21 ZINC000071846880 296168281 /nfs/dbraw/zinc/16/82/81/296168281.db2.gz VNIODUUACNRHJS-DYVFJYSZSA-N -1 3 310.397 3.323 50 0 DGAAHM O=C(CCc1ncc(-c2ccccc2)o1)Nc1ncccc1[O-] ZINC000012631713 181784266 /nfs/dbraw/zinc/78/42/66/181784266.db2.gz YZGSMCMPSXPOJY-UHFFFAOYSA-N -1 3 309.325 3.014 50 0 DGAAHM CCC(=O)Nc1cccc(C(=O)Nc2ccc([O-])cc2F)c1 ZINC000097237057 193696850 /nfs/dbraw/zinc/69/68/50/193696850.db2.gz ZLXXQYXVEDAZBO-UHFFFAOYSA-N -1 3 302.305 3.132 50 0 DGAAHM Cc1sc2[n-]c(=S)n(Cc3cccnc3)c(=O)c2c1C ZINC000017030979 182068779 /nfs/dbraw/zinc/06/87/79/182068779.db2.gz LBDTXMRTZVOSMZ-UHFFFAOYSA-N -1 3 303.412 3.181 50 0 DGAAHM Cc1cc(C)c(C(=O)Nc2cccc(-c3nnn[n-]3)c2)c(C)c1 ZINC000017031558 182069242 /nfs/dbraw/zinc/06/92/42/182069242.db2.gz HZMLPEYXYPBUSR-UHFFFAOYSA-N -1 3 307.357 3.044 50 0 DGAAHM Cc1cc(C)c(C(=O)Nc2cccc(-c3nn[n-]n3)c2)c(C)c1 ZINC000017031558 182069244 /nfs/dbraw/zinc/06/92/44/182069244.db2.gz HZMLPEYXYPBUSR-UHFFFAOYSA-N -1 3 307.357 3.044 50 0 DGAAHM COc1ccc(-c2noc([N-]Cc3ccc(C)o3)n2)cc1OC ZINC000021630558 182281247 /nfs/dbraw/zinc/28/12/47/182281247.db2.gz 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314.385 3.372 50 0 DGAAHM O=C(Nc1ccccc1[O-])c1cc(OCc2ccccc2)no1 ZINC000090707437 185311165 /nfs/dbraw/zinc/31/11/65/185311165.db2.gz SWMPXMQXSZZROM-UHFFFAOYSA-N -1 3 310.309 3.212 50 0 DGAAHM Cn1ncc2c1ncnc2[N-]c1ncc(-c2ccccc2)s1 ZINC000095434837 185364258 /nfs/dbraw/zinc/36/42/58/185364258.db2.gz RFGZUQSXGVCNAJ-UHFFFAOYSA-N -1 3 308.370 3.230 50 0 DGAAHM Cc1ccc2[nH]c3c(c2c1)CN(C(=O)c1ccccc1[O-])CC3 ZINC000025543191 190651803 /nfs/dbraw/zinc/65/18/03/190651803.db2.gz SOIXOGWSJUTJJU-UHFFFAOYSA-N -1 3 306.365 3.380 50 0 DGAAHM CN(Cc1ccccc1)Cc1cc(=O)[n-]c(-c2ccccc2)n1 ZINC000072332241 191124813 /nfs/dbraw/zinc/12/48/13/191124813.db2.gz PBRAQELYLNUUQB-UHFFFAOYSA-N -1 3 305.381 3.069 50 0 DGAAHM CCCCC1=C[C@]([O-])(C(F)(F)F)N(C(=O)c2ccc(C)o2)N1 ZINC000004009315 181061894 /nfs/dbraw/zinc/06/18/94/181061894.db2.gz KHLOONPQGBEMCJ-ZDUSSCGKSA-N -1 3 318.295 3.231 50 0 DGAAHM O=S(=O)([N-]Cc1ccco1)c1cccc(Cl)c1Cl ZINC000004713572 181140960 /nfs/dbraw/zinc/14/09/60/181140960.db2.gz 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ZINC000077489224 296229924 /nfs/dbraw/zinc/22/99/24/296229924.db2.gz KKLXSSQFRWIYQP-QGZVFWFLSA-N -1 3 324.359 3.464 50 0 DGAAHM O=C(Nc1ccccc1[O-])c1ccc2c(c1)NC(=O)CCS2 ZINC000040477473 183075939 /nfs/dbraw/zinc/07/59/39/183075939.db2.gz YHFQDSWDJYVOEH-UHFFFAOYSA-N -1 3 314.366 3.079 50 0 DGAAHM COc1ccccc1-c1nc(C(=O)[N-]c2cc(C)on2)cs1 ZINC000058292781 184101377 /nfs/dbraw/zinc/10/13/77/184101377.db2.gz JHKASPCUBVASSC-UHFFFAOYSA-N -1 3 315.354 3.367 50 0 DGAAHM Cc1cc(=O)oc2c3c(ccc12)O/C(=C/c1ccc([O-])cc1)C3=O ZINC000032285525 400362161 /nfs/dbraw/zinc/36/21/61/400362161.db2.gz PUNHAKJGHDPXAO-OQLLNIDSSA-N -1 3 320.300 3.423 50 0 DGAAHM O=C([O-])COc1ccc(-c2cccs2)cc1CN1CCCC1 ZINC000299768593 229417184 /nfs/dbraw/zinc/41/71/84/229417184.db2.gz PHUPQJRWIVTSBI-UHFFFAOYSA-N -1 3 317.410 3.474 50 0 DGAAHM Cc1ccc(C(=O)CSc2nnc(C(F)(F)F)[n-]2)cc1 ZINC000000120412 431127535 /nfs/dbraw/zinc/12/75/35/431127535.db2.gz DGRZJUNWEGSUIF-UHFFFAOYSA-N -1 3 301.293 3.107 50 0 DGAAHM Cc1ccc(C(=O)CSc2nc(C(F)(F)F)n[n-]2)cc1 ZINC000000120412 431127541 /nfs/dbraw/zinc/12/75/41/431127541.db2.gz DGRZJUNWEGSUIF-UHFFFAOYSA-N -1 3 301.293 3.107 50 0 DGAAHM O=c1oc2ccccc2cc1-c1nnc(-c2ccccc2[O-])o1 ZINC000000178597 431138427 /nfs/dbraw/zinc/13/84/27/431138427.db2.gz SZMDHDSWRONFIR-UHFFFAOYSA-N -1 3 306.277 3.216 50 0 DGAAHM Cc1ccc(C(=O)NC(=S)Nc2ccc(C)cc2[O-])cc1 ZINC000000456642 431186682 /nfs/dbraw/zinc/18/66/82/431186682.db2.gz FXCJPPDZKCDKQD-UHFFFAOYSA-N -1 3 300.383 3.136 50 0 DGAAHM COc1ccc(S(=O)(=O)[N-]C2CCCC2)c(Cl)c1Cl ZINC000000470468 431187713 /nfs/dbraw/zinc/18/77/13/431187713.db2.gz OJNHHAODNWLQLM-UHFFFAOYSA-N -1 3 324.229 3.223 50 0 DGAAHM C/C(=C/C(=O)Nc1ccc(-c2nc(C)cc(=O)[n-]2)cc1)C1CC1 ZINC000069534635 431196057 /nfs/dbraw/zinc/19/60/57/431196057.db2.gz UQQCGQACVFLZDW-LUAWRHEFSA-N -1 3 309.369 3.040 50 0 DGAAHM O=C(Nc1ccc(Cl)cc1)[C@H]1CC(c2ccccc2[O-])=NO1 ZINC000001126348 431217323 /nfs/dbraw/zinc/21/73/23/431217323.db2.gz LRGBJQAOUDSWDX-OAHLLOKOSA-N -1 3 316.744 3.177 50 0 DGAAHM Cc1occc1C(=O)OCc1cc(=O)oc2c(C)c([O-])ccc12 ZINC000007850726 431367415 /nfs/dbraw/zinc/36/74/15/431367415.db2.gz LHQJEDHNYUOISZ-UHFFFAOYSA-N -1 3 314.293 3.065 50 0 DGAAHM O=S(=O)([N-]CCC1=CCCCC1)c1ccc(F)c(F)c1 ZINC000007376258 431344385 /nfs/dbraw/zinc/34/43/85/431344385.db2.gz RVGIHYIGERGAHR-UHFFFAOYSA-N -1 3 301.358 3.134 50 0 DGAAHM O=S(=O)([N-]c1ccc(F)cc1Cl)c1cccc(F)c1 ZINC000007405288 431346377 /nfs/dbraw/zinc/34/63/77/431346377.db2.gz VGYUNRNNOBERLG-UHFFFAOYSA-N -1 3 303.717 3.419 50 0 DGAAHM COc1ccc(F)cc1S(=O)(=O)[N-]CCC1=CCCCC1 ZINC000007616216 431356032 /nfs/dbraw/zinc/35/60/32/431356032.db2.gz XGYZUQZMHAODPU-UHFFFAOYSA-N -1 3 313.394 3.003 50 0 DGAAHM COc1ccc(CNc2nc(-c3ccccc3)cc(=O)[n-]2)cc1 ZINC000007995033 431372713 /nfs/dbraw/zinc/37/27/13/431372713.db2.gz ZJDWODBQUKWZBZ-UHFFFAOYSA-N -1 3 307.353 3.058 50 0 DGAAHM Cc1ccc(NC(=O)c2cc3c(c(Cl)c2)OCO3)c([O-])c1 ZINC000008745869 431411393 /nfs/dbraw/zinc/41/13/93/431411393.db2.gz UIFJIXPHONXYJT-UHFFFAOYSA-N -1 3 305.717 3.335 50 0 DGAAHM O=C(NCc1coc(-c2cccs2)n1)c1ccccc1[O-] ZINC000010874792 431470177 /nfs/dbraw/zinc/47/01/77/431470177.db2.gz XWZCYRPWRVRTAH-UHFFFAOYSA-N -1 3 300.339 3.039 50 0 DGAAHM CC(C)c1ccc(CCNC(=O)c2ccc3n[n-]nc3c2)cc1 ZINC000012541452 431517293 /nfs/dbraw/zinc/51/72/93/431517293.db2.gz LSPDCHJPYJTZMX-UHFFFAOYSA-N -1 3 308.385 3.054 50 0 DGAAHM Cc1cccc(CN2CCN(c3ccccc3C(=O)[O-])CC2)c1 ZINC000012608841 431517971 /nfs/dbraw/zinc/51/79/71/431517971.db2.gz HHGVNWGEABJBEJ-UHFFFAOYSA-N -1 3 310.397 3.015 50 0 DGAAHM O=C(Nc1nc(-c2ccccc2)cs1)c1ccc2n[n-]nc2c1 ZINC000012627926 431523243 /nfs/dbraw/zinc/52/32/43/431523243.db2.gz BQHMXLHPMCVYAC-UHFFFAOYSA-N -1 3 321.365 3.334 50 0 DGAAHM Cc1ccc(OCC(=O)[N-]c2onc3c2CCCC3)cc1C ZINC000011914318 431487667 /nfs/dbraw/zinc/48/76/67/431487667.db2.gz VINSGJGPZQEZCG-UHFFFAOYSA-N -1 3 300.358 3.188 50 0 DGAAHM [O-]c1ccccc1Oc1ccc2nnc(-c3ccccc3)n2n1 ZINC000012409771 431505982 /nfs/dbraw/zinc/50/59/82/431505982.db2.gz AFKDOXLFKFCKKB-UHFFFAOYSA-N -1 3 304.309 3.289 50 0 DGAAHM O=C(c1c[n-]c2c(F)cccc2c1=O)N1CCCc2ccccc21 ZINC000041055682 280158340 /nfs/dbraw/zinc/15/83/40/280158340.db2.gz OCDKQLXRIQKPQH-UHFFFAOYSA-N -1 3 322.339 3.260 50 0 DGAAHM O=C(c1cnc2c(F)cccc2c1[O-])N1CCCc2ccccc21 ZINC000041055682 280158342 /nfs/dbraw/zinc/15/83/42/280158342.db2.gz OCDKQLXRIQKPQH-UHFFFAOYSA-N -1 3 322.339 3.260 50 0 DGAAHM Cc1c([O-])c(C)c2c(c1O)C(=O)C[C@@H](c1ccc(O)cc1)O2 ZINC000004098306 280250518 /nfs/dbraw/zinc/25/05/18/280250518.db2.gz DYHOLQACRGJEHX-ZDUSSCGKSA-N -1 3 300.310 3.127 50 0 biogenic,in-vitro DGAAHM C[C@@H](c1nc(=O)c2c(-c3ccco3)csc2[n-]1)N1CCCC1 ZINC000014121833 431580441 /nfs/dbraw/zinc/58/04/41/431580441.db2.gz KRVFZMIAZMJIGC-JTQLQIEISA-N -1 3 315.398 3.401 50 0 DGAAHM CCCOc1ccccc1OCC(=O)Nc1ccccc1[O-] ZINC000014171750 431582740 /nfs/dbraw/zinc/58/27/40/431582740.db2.gz VNFBXVVHILKZIO-UHFFFAOYSA-N -1 3 301.342 3.199 50 0 DGAAHM O=S(=O)([N-][C@H]1CCC[C@@H](C(F)(F)F)C1)c1cccs1 ZINC000025375046 431655302 /nfs/dbraw/zinc/65/53/02/431655302.db2.gz VPDWHHKLOGXZSC-BDAKNGLRSA-N -1 3 313.366 3.148 50 0 DGAAHM O=c1cc(-c2c([O-])ccc3ccccc32)nc2n1CCCCC2 ZINC000016769085 431611807 /nfs/dbraw/zinc/61/18/07/431611807.db2.gz NZDCQNZQQCDVTI-UHFFFAOYSA-N -1 3 306.365 3.496 50 0 DGAAHM O=C(Nc1nc2c(s1)CCCC2)c1cc(-c2ccco2)[n-]n1 ZINC000030653940 431744901 /nfs/dbraw/zinc/74/49/01/431744901.db2.gz JGXWOOXAQDIRTQ-UHFFFAOYSA-N -1 3 314.370 3.257 50 0 DGAAHM O=C(Nc1nc2c(s1)CCCC2)c1cc(-c2ccco2)n[n-]1 ZINC000030653940 431744907 /nfs/dbraw/zinc/74/49/07/431744907.db2.gz JGXWOOXAQDIRTQ-UHFFFAOYSA-N -1 3 314.370 3.257 50 0 DGAAHM Cc1ccc(C(=O)NCCc2cccc3cccnc32)c([O-])c1 ZINC000031420499 431758654 /nfs/dbraw/zinc/75/86/54/431758654.db2.gz LXDQYEHKUZJHNV-UHFFFAOYSA-N -1 3 306.365 3.221 50 0 DGAAHM O=C(Nc1nnc(C(F)(F)F)[n-]1)c1cc2ccccc2s1 ZINC000029389066 431721733 /nfs/dbraw/zinc/72/17/33/431721733.db2.gz YPUNQRYABOBOIA-UHFFFAOYSA-N -1 3 312.276 3.291 50 0 DGAAHM O=C(Nc1nc(C(F)(F)F)n[n-]1)c1cc2ccccc2s1 ZINC000029389066 431721739 /nfs/dbraw/zinc/72/17/39/431721739.db2.gz YPUNQRYABOBOIA-UHFFFAOYSA-N -1 3 312.276 3.291 50 0 DGAAHM CCCNc1nc2ccccc2nc1C(=O)Nc1ccccc1[O-] ZINC000033086156 431805732 /nfs/dbraw/zinc/80/57/32/431805732.db2.gz FYZIORHPLCWELM-UHFFFAOYSA-N -1 3 322.368 3.410 50 0 DGAAHM CCCN1CCc2nc(SCc3ccccc3)[n-]c(=O)c2C1 ZINC000033287214 431812885 /nfs/dbraw/zinc/81/28/85/431812885.db2.gz KHVJOBFMFJQROC-UHFFFAOYSA-N -1 3 315.442 3.243 50 0 DGAAHM CCN(CC)c1ccc(C(=O)N(C)c2c(C)noc2C)c([O-])c1 ZINC000089241346 431862042 /nfs/dbraw/zinc/86/20/42/431862042.db2.gz XCKSHFSGTOTTHV-UHFFFAOYSA-N -1 3 317.389 3.120 50 0 DGAAHM CC(C)[S@](=O)c1ccc(C(=O)Nc2ccccc2[O-])cc1 ZINC000084622347 431830658 /nfs/dbraw/zinc/83/06/58/431830658.db2.gz SCOYFPGWSLKASQ-OAQYLSRUSA-N -1 3 303.383 3.161 50 0 DGAAHM O=C(Nc1ccccc1[O-])c1ccc(OC[C@@H]2CCCO2)cc1 ZINC000036626750 431839740 /nfs/dbraw/zinc/83/97/40/431839740.db2.gz ZZOGEVLISQKXJC-HNNXBMFYSA-N -1 3 313.353 3.202 50 0 DGAAHM O=C(c1ccc2n[n-]nc2c1)N1CCCCC[C@@H]1c1ccco1 ZINC000095365826 431923471 /nfs/dbraw/zinc/92/34/71/431923471.db2.gz IOVHOMFZIRJEQZ-OAHLLOKOSA-N -1 3 310.357 3.308 50 0 DGAAHM Cc1noc(C)c1CO[N-]C(=O)Cc1ccc2ccccc2c1 ZINC000096414749 431946713 /nfs/dbraw/zinc/94/67/13/431946713.db2.gz OUGKRQYBMTTXEU-UHFFFAOYSA-N -1 3 310.353 3.235 50 0 DGAAHM CC1=Nc2nc([N-]C(=O)c3ccco3)nn2[C@@H](c2ccccc2)C1 ZINC000100861818 431983006 /nfs/dbraw/zinc/98/30/06/431983006.db2.gz BEUFDVASFXDARK-CYBMUJFWSA-N -1 3 321.340 3.042 50 0 DGAAHM Cc1nc2ccc3nc([N-]C(=O)c4ccno4)sc3c2s1 ZINC000010253806 282071470 /nfs/dbraw/zinc/07/14/70/282071470.db2.gz MHJCDQOZZAJWLJ-UHFFFAOYSA-N -1 3 316.367 3.455 50 0 DGAAHM CC(F)(F)c1cccc([N-]S(=O)(=O)C[C@@H]2CCCCO2)c1 ZINC000188560065 432732814 /nfs/dbraw/zinc/73/28/14/432732814.db2.gz LURKWDZRFVRXMQ-ZDUSSCGKSA-N -1 3 319.373 3.109 50 0 DGAAHM O=C([O-])[C@@H]1C[C@@H]2CCCC[C@H]2N1Cc1cc(-c2ccco2)on1 ZINC000294310660 434079448 /nfs/dbraw/zinc/07/94/48/434079448.db2.gz YETSJKINXLABNO-YUTCNCBUSA-N -1 3 316.357 3.152 50 0 DGAAHM Cc1ncsc1-c1nc(=O)c2c3c(sc2[n-]1)CCCC3 ZINC000172857355 312754569 /nfs/dbraw/zinc/75/45/69/312754569.db2.gz OMECZVDUZXRUKB-UHFFFAOYSA-N -1 3 303.412 3.295 50 0 DGAAHM O=[S@](Cc1ncc(Cl)cc1Cl)c1ccc([O-])cc1 ZINC000163603984 323214786 /nfs/dbraw/zinc/21/47/86/323214786.db2.gz JUDXYVQYTJXXMD-SFHVURJKSA-N -1 3 302.182 3.402 50 0 DGAAHM O=[S@@](Cc1ncc(Cl)cc1Cl)c1ccc([O-])cc1 ZINC000163603864 323214796 /nfs/dbraw/zinc/21/47/96/323214796.db2.gz JUDXYVQYTJXXMD-GOSISDBHSA-N -1 3 302.182 3.402 50 0 DGAAHM CCCc1cc(=O)[n-]c(C(=Cc2cnn(C(C)C)c2)CC)n1 ZINC000435338972 528570015 /nfs/dbraw/zinc/57/00/15/528570015.db2.gz MFFFMWLWAFNGDT-ZSOIEALJSA-N -1 3 300.406 3.450 50 0 DGAAHM COc1cc(/C=C/c2ccncn2)cc(Br)c1[O-] ZINC000170059070 575288357 /nfs/dbraw/zinc/28/83/57/575288357.db2.gz QGQBKBDGCQYHAL-NSCUHMNNSA-N -1 3 307.147 3.124 50 0 DGAAHM COc1cccc(C(=O)N[C@H]2CCCc3sccc32)c1[O-] ZINC000061367894 432001918 /nfs/dbraw/zinc/00/19/18/432001918.db2.gz BXPJNTAYFIQGSI-LBPRGKRZSA-N -1 3 303.383 3.270 50 0 DGAAHM Cc1cnc(C2CCN(C(=O)c3ccc(C)cc3[O-])CC2)s1 ZINC000278356463 214112239 /nfs/dbraw/zinc/11/22/39/214112239.db2.gz BCWYMSGRKVGJJB-UHFFFAOYSA-N -1 3 316.426 3.485 50 0 DGAAHM Cc1ccc([O-])c(CN2CCC(OC3CCCCC3)CC2)n1 ZINC000092736000 185337555 /nfs/dbraw/zinc/33/75/55/185337555.db2.gz XSISRVRNIOARHQ-UHFFFAOYSA-N -1 3 304.434 3.409 50 0 DGAAHM COc1ccc(-c2noc(-c3cccc(C)c3[O-])n2)cc1OC ZINC000097001688 185396239 /nfs/dbraw/zinc/39/62/39/185396239.db2.gz AJRBREBRCFTDDM-UHFFFAOYSA-N -1 3 312.325 3.435 50 0 DGAAHM O=C([O-])C1(CCc2ccccc2)CCN(Cc2ccccn2)CC1 ZINC000071768074 191029415 /nfs/dbraw/zinc/02/94/15/191029415.db2.gz CLAXLLMOVRSXBY-UHFFFAOYSA-N -1 3 324.424 3.381 50 0 DGAAHM COCCNc1cc(-c2ccc([O-])cc2F)c2cc[nH]c2n1 ZINC000072158837 191062604 /nfs/dbraw/zinc/06/26/04/191062604.db2.gz LUSYXZBCDDLOFT-UHFFFAOYSA-N -1 3 301.321 3.133 50 0 DGAAHM COc1ccccc1CO[N-]C(=O)Cc1c(C)[nH]c2ccccc21 ZINC000225625333 186284621 /nfs/dbraw/zinc/28/46/21/186284621.db2.gz ZAMGSKQQNXNRJC-UHFFFAOYSA-N -1 3 324.380 3.275 50 0 DGAAHM O=C(NCc1ccc(F)cc1F)c1c[n-]nc1-c1cccs1 ZINC000072329452 191124215 /nfs/dbraw/zinc/12/42/15/191124215.db2.gz MXOVDLANRBDUDC-UHFFFAOYSA-N -1 3 319.336 3.346 50 0 DGAAHM O=C(Nc1cccc(Cl)c1)C(=S)[N-]Cc1ccccc1 ZINC000000031517 180671758 /nfs/dbraw/zinc/67/17/58/180671758.db2.gz AOSXGISKRCGNSV-UHFFFAOYSA-N -1 3 304.802 3.396 50 0 DGAAHM O=C(NCc1cccs1)c1cc(-c2ccccc2[O-])on1 ZINC000003908538 181056466 /nfs/dbraw/zinc/05/64/66/181056466.db2.gz ZERMXSRYQHCULF-UHFFFAOYSA-N -1 3 300.339 3.039 50 0 DGAAHM Cc1cocc1C(=O)N1NC(CC(C)C)=C[C@@]1([O-])C(F)(F)F ZINC000004503250 181116501 /nfs/dbraw/zinc/11/65/01/181116501.db2.gz ZAAQHIWTTPDHNS-CYBMUJFWSA-N -1 3 318.295 3.087 50 0 DGAAHM COc1cc(-c2nc(-c3cccs3)no2)cc(OC)c1[O-] ZINC000131880495 432041915 /nfs/dbraw/zinc/04/19/15/432041915.db2.gz ZGBQWCCNOKGWRA-UHFFFAOYSA-N -1 3 304.327 3.188 50 0 DGAAHM O=C([O-])CCCN1CCC[C@H]1c1ccccc1Br ZINC000131622150 304048469 /nfs/dbraw/zinc/04/84/69/304048469.db2.gz WKBOMIJGYWLOBM-ZDUSSCGKSA-N -1 3 312.207 3.451 50 0 DGAAHM Cc1ccc([O-])c(CN2CCN(C3CC3)c3ccc(F)cc32)n1 ZINC000170599922 432073934 /nfs/dbraw/zinc/07/39/34/432073934.db2.gz SBDKWISJFHRDCN-UHFFFAOYSA-N -1 3 313.376 3.224 50 0 DGAAHM CC(C)CSc1nc2c(cnn2-c2ccccc2)c(=O)[n-]1 ZINC000006493078 181345770 /nfs/dbraw/zinc/34/57/70/181345770.db2.gz XPBZDZRWGQELRV-UHFFFAOYSA-N -1 3 300.387 3.269 50 0 DGAAHM O=S(=O)([N-]Cc1cccs1)c1ccccc1C(F)(F)F ZINC000006528661 181350230 /nfs/dbraw/zinc/35/02/30/181350230.db2.gz HEMJGCJCCAWWCC-UHFFFAOYSA-N -1 3 321.345 3.245 50 0 DGAAHM CCc1cc(S(=O)(=O)[N-]c2ccc(F)cc2)ccc1OC ZINC000008132530 181529523 /nfs/dbraw/zinc/52/95/23/181529523.db2.gz FWVDPXWPAMUZLI-UHFFFAOYSA-N -1 3 309.362 3.198 50 0 DGAAHM O=S(=O)([N-]Nc1ccccc1)c1cccc(Cl)c1Cl ZINC000009537085 181628589 /nfs/dbraw/zinc/62/85/89/181628589.db2.gz XNJQTGYMUBWFCU-UHFFFAOYSA-N -1 3 317.197 3.299 50 0 DGAAHM O=S(=O)(Cc1c(Cl)cccc1Cl)[N-]Cc1ccco1 ZINC000017070392 182074675 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O=c1[n-]c(-c2ccccn2)nc2cc(F)c(Br)cc12 ZINC000097085276 285399395 /nfs/dbraw/zinc/39/93/95/285399395.db2.gz AQACOIYVCBGXEA-UHFFFAOYSA-N -1 3 320.121 3.299 50 0 DGAAHM O=C(CCc1ccncc1)Nc1cc(C(F)(F)F)ccc1[O-] ZINC000075092497 400558651 /nfs/dbraw/zinc/55/86/51/400558651.db2.gz AKFMTTQAJUUJFW-UHFFFAOYSA-N -1 3 310.275 3.377 50 0 DGAAHM Cc1nnsc1C(=O)[N-]c1cc(-c2ccco2)ccc1F ZINC000225418201 400957005 /nfs/dbraw/zinc/95/70/05/400957005.db2.gz UFYGRGZSETVOPL-UHFFFAOYSA-N -1 3 303.318 3.498 50 0 DGAAHM CCOc1cccc2nnc([N-]C(=O)Nc3cccc(C)c3)n21 ZINC000065314665 425902561 /nfs/dbraw/zinc/90/25/61/425902561.db2.gz MFXFRKBBCXCJSV-UHFFFAOYSA-N -1 3 311.345 3.080 50 0 DGAAHM O=C([O-])[C@H](CC(=O)c1ccc(Cl)cc1)NCc1cccs1 ZINC000000041843 431113739 /nfs/dbraw/zinc/11/37/39/431113739.db2.gz OJEQASZBWFPBMY-ZDUSSCGKSA-N -1 3 323.801 3.217 50 0 DGAAHM O=S(=O)([N-]Cc1ccccc1)c1cc(Cl)ccc1Cl ZINC000000360265 431171811 /nfs/dbraw/zinc/17/18/11/431171811.db2.gz RYROHXPWUSBCHL-UHFFFAOYSA-N -1 3 316.209 3.472 50 0 DGAAHM O=C(NC(=S)Nc1ccccc1[O-])c1ccc(Cl)cc1 ZINC000000456136 431185477 /nfs/dbraw/zinc/18/54/77/431185477.db2.gz GNCQRSWWMUDKPD-UHFFFAOYSA-N -1 3 306.774 3.172 50 0 DGAAHM COc1ccc(Cl)cc1S(=O)(=O)[N-][C@H]1CCCC[C@@H]1C ZINC000001067475 431214637 /nfs/dbraw/zinc/21/46/37/431214637.db2.gz NNFOCQBWZAWRKZ-JQWIXIFHSA-N -1 3 317.838 3.206 50 0 DGAAHM Cc1ncsc1C(=O)[N-]c1nnc(CC2CCCC2)s1 ZINC000071799922 431290422 /nfs/dbraw/zinc/29/04/22/431290422.db2.gz PROQNCKRYYJCME-UHFFFAOYSA-N -1 3 308.432 3.288 50 0 DGAAHM O=C(c1cc(=O)c2ccccc2[n-]1)N1CCC[C@@H]2CCCC[C@@H]21 ZINC000071846881 431298322 /nfs/dbraw/zinc/29/83/22/431298322.db2.gz VNIODUUACNRHJS-GUYCJALGSA-N -1 3 310.397 3.323 50 0 DGAAHM O=S(=O)([N-][C@@H]1CCCc2ccccc21)c1ccccc1F ZINC000007375951 431343715 /nfs/dbraw/zinc/34/37/15/431343715.db2.gz PVDOMPLBCMJSNP-OAHLLOKOSA-N -1 3 305.374 3.182 50 0 DGAAHM Cc1ccc(-c2nc([N-]C(=O)c3ccc(F)cc3F)n[nH]2)cc1 ZINC000008117022 431382746 /nfs/dbraw/zinc/38/27/46/431382746.db2.gz HVJZNRXQMPJGKU-UHFFFAOYSA-N 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431879404 /nfs/dbraw/zinc/87/94/04/431879404.db2.gz PHPRCBNMGAPLQS-UHFFFAOYSA-N -1 3 303.387 3.456 50 0 DGAAHM CN(C(=O)c1cnc2ccc(Cl)cc2c1[O-])c1ccccc1 ZINC000044901237 431879553 /nfs/dbraw/zinc/87/95/53/431879553.db2.gz SGTNDHKDHKOCCU-UHFFFAOYSA-N -1 3 312.756 3.458 50 0 DGAAHM Cc1cc([O-])ccc1C(=O)N[C@@H]1CCCN(Cc2ccccc2)C1 ZINC000095976460 431930657 /nfs/dbraw/zinc/93/06/57/431930657.db2.gz JUFDTJDHCWRHMO-QGZVFWFLSA-N -1 3 324.424 3.095 50 0 DGAAHM O=C(c1cc(-c2ccncc2)on1)N1CCCc2cccc([O-])c21 ZINC000097048482 431958493 /nfs/dbraw/zinc/95/84/93/431958493.db2.gz NBBMTFMVNSEANA-UHFFFAOYSA-N -1 3 321.336 3.035 50 0 DGAAHM O=C(Nc1ccccc1Cl)Nc1ccccc1-c1nnn[n-]1 ZINC000097105449 431960690 /nfs/dbraw/zinc/96/06/90/431960690.db2.gz KZMHTCRCYKPVQD-UHFFFAOYSA-N -1 3 314.736 3.164 50 0 DGAAHM O=C(Nc1ccccc1Cl)Nc1ccccc1-c1nn[n-]n1 ZINC000097105449 431960693 /nfs/dbraw/zinc/96/06/93/431960693.db2.gz KZMHTCRCYKPVQD-UHFFFAOYSA-N -1 3 314.736 3.164 50 0 DGAAHM CC[C@@H](CO)N(Cc1ccccc1C)Cc1nc(C)ccc1[O-] ZINC000055575724 431984199 /nfs/dbraw/zinc/98/41/99/431984199.db2.gz UECQVXXKWPJILI-KRWDZBQOSA-N -1 3 314.429 3.177 50 0 DGAAHM O=C1CCCC2=Nc3nonc3[N-][C@H](c3ccc(F)cc3)C12 ZINC000102750622 431998207 /nfs/dbraw/zinc/99/82/07/431998207.db2.gz VSJMDOJGBWLVFB-CYBMUJFWSA-N -1 3 300.293 3.444 50 0 DGAAHM C[C@@H]1CCC[C@H]([N-]S(=O)(=O)c2ccc(F)c(F)c2)[C@H]1C ZINC000248054683 432263745 /nfs/dbraw/zinc/26/37/45/432263745.db2.gz BSSXULKIYZEHRU-BFVZDQMLSA-N -1 3 303.374 3.068 50 0 DGAAHM COc1cnc2ccccc2c1C(=O)Nc1ccc([O-])cc1F ZINC000252490845 432380119 /nfs/dbraw/zinc/38/01/19/432380119.db2.gz LCYFAYMCNMDZBC-UHFFFAOYSA-N -1 3 312.300 3.340 50 0 DGAAHM N#Cc1cc2oc(C(=O)[O-])c(C(=O)c3ccccc3)c2cc1C#N ZINC000253471421 432397522 /nfs/dbraw/zinc/39/75/22/432397522.db2.gz RNHREVVLIUKEOI-UHFFFAOYSA-N -1 3 316.272 3.105 50 0 DGAAHM Cc1nc2c(ccc3nc([N-]C(=O)c4ccno4)sc32)s1 ZINC000010253955 282014320 /nfs/dbraw/zinc/01/43/20/282014320.db2.gz PJBFLJKWEUMNOV-UHFFFAOYSA-N -1 3 316.367 3.455 50 0 DGAAHM O=C([O-])CCN1Cc2ccccc2O[C@@H](c2ccccc2F)C1 ZINC000299799921 433389813 /nfs/dbraw/zinc/38/98/13/433389813.db2.gz WEEFWLVJZMWLEK-QGZVFWFLSA-N -1 3 315.344 3.236 50 0 DGAAHM O=C(Nc1ncccc1[O-])c1ncoc1-c1ccccc1Cl ZINC000097371220 323210473 /nfs/dbraw/zinc/21/04/73/323210473.db2.gz MJVRTAOGEISTNI-UHFFFAOYSA-N -1 3 315.716 3.348 50 0 DGAAHM Cc1ccc(Cl)cc1S(=O)(=O)[N-]c1ccc2c(c1)CCO2 ZINC000031668685 518188960 /nfs/dbraw/zinc/18/89/60/518188960.db2.gz OEUBYUIIQWOVMS-UHFFFAOYSA-N -1 3 323.801 3.384 50 0 DGAAHM O=c1nc(Cc2cccnc2)[n-]c2scc(-c3ccco3)c21 ZINC000077491351 545742293 /nfs/dbraw/zinc/74/22/93/545742293.db2.gz AOQNVOSYKGUERB-UHFFFAOYSA-N -1 3 309.350 3.230 50 0 DGAAHM CCc1ccc(-c2nc3ccc([N-]S(C)(=O)=O)cc3o2)cc1 ZINC000585655879 547026017 /nfs/dbraw/zinc/02/60/17/547026017.db2.gz QFXSTQRFZFASDD-UHFFFAOYSA-N -1 3 316.382 3.429 50 0 DGAAHM Cc1ncc(CO)c(CN[C@H](c2ccco2)c2ccccc2)c1[O-] ZINC000326393884 655721928 /nfs/dbraw/zinc/72/19/28/655721928.db2.gz GKJREMRFIDSHPN-SFHVURJKSA-N -1 3 324.380 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ZINC000021759300 182287529 /nfs/dbraw/zinc/28/75/29/182287529.db2.gz DUKWFPWPYPIRMA-HKJJFUAXSA-N -1 3 300.402 3.104 50 0 DGAAHM CC(C)c1ccc(-c2nc(C(=O)[N-]c3nc[nH]n3)cs2)cc1 ZINC000023140751 182350699 /nfs/dbraw/zinc/35/06/99/182350699.db2.gz FYPQRYUNAQTRLB-UHFFFAOYSA-N -1 3 313.386 3.304 50 0 DGAAHM O=S(=O)([N-]C1CCC(C(F)(F)F)CC1)c1cccs1 ZINC000024838735 182393337 /nfs/dbraw/zinc/39/33/37/182393337.db2.gz CTKITZCJPRNKOZ-UHFFFAOYSA-N -1 3 313.366 3.148 50 0 DGAAHM C[C@@H](c1n[n-]c(=S)n1-c1ccc(F)cc1)N1CCCCC1 ZINC000019229999 296246188 /nfs/dbraw/zinc/24/61/88/296246188.db2.gz KNOGJOJWLPDNRE-NSHDSACASA-N -1 3 306.410 3.242 50 0 DGAAHM Cc1nnc([N-]C(=O)c2sc3nc(C)nc(C)c3c2C)s1 ZINC000040488951 183079249 /nfs/dbraw/zinc/07/92/49/183079249.db2.gz GUKAIIUWCKYGRB-UHFFFAOYSA-N -1 3 319.415 3.029 50 0 DGAAHM CCOc1ccc([N-]S(=O)(=O)c2ccc(F)c(C)c2)cc1 ZINC000041091283 183163935 /nfs/dbraw/zinc/16/39/35/183163935.db2.gz VALUVBLNMHBVRW-UHFFFAOYSA-N -1 3 309.362 3.334 50 0 DGAAHM O=C(Nc1cc(Cl)ccc1[O-])c1cccc2c1OCCO2 ZINC000060161949 184145171 /nfs/dbraw/zinc/14/51/71/184145171.db2.gz ZZRGBCYVOIZZKW-UHFFFAOYSA-N -1 3 305.717 3.069 50 0 DGAAHM [O-]C(=NOCc1ccccc1)Nc1ccccc1-n1cccn1 ZINC000061450280 184170716 /nfs/dbraw/zinc/17/07/16/184170716.db2.gz YMEBIUJTWTUVHA-UHFFFAOYSA-N -1 3 308.341 3.126 50 0 DGAAHM O=C([N-]OCc1ccccc1)Nc1ccccc1-n1cccn1 ZINC000061450280 184170718 /nfs/dbraw/zinc/17/07/18/184170718.db2.gz YMEBIUJTWTUVHA-UHFFFAOYSA-N -1 3 308.341 3.126 50 0 DGAAHM CCC[C@@H](C)c1c(-c2ccccc2)ncn1CCc1nnn[n-]1 ZINC000065467213 184350009 /nfs/dbraw/zinc/35/00/09/184350009.db2.gz JQZDRNCFFGHEPH-CYBMUJFWSA-N -1 3 310.405 3.210 50 0 DGAAHM CCC[C@@H](C)c1c(-c2ccccc2)ncn1CCc1nn[n-]n1 ZINC000065467213 184350011 /nfs/dbraw/zinc/35/00/11/184350011.db2.gz JQZDRNCFFGHEPH-CYBMUJFWSA-N -1 3 310.405 3.210 50 0 DGAAHM O=C1c2cc(Cl)c(Cl)cc2C(=O)N1c1ccc([O-])cc1 ZINC000000062552 285014750 /nfs/dbraw/zinc/01/47/50/285014750.db2.gz GXOQDSBFIKDKMF-UHFFFAOYSA-N -1 3 308.120 3.500 50 0 DGAAHM [O-]c1cccnc1CNCc1c(F)cccc1OC(F)(F)F ZINC000330032429 257260638 /nfs/dbraw/zinc/26/06/38/257260638.db2.gz MWRZWZNGHUJWJI-UHFFFAOYSA-N -1 3 316.254 3.115 50 0 DGAAHM O=C(CCCCCn1cccc1)Nc1nnc(-c2ccco2)[n-]1 ZINC000604419339 400774812 /nfs/dbraw/zinc/77/48/12/400774812.db2.gz BKTPXQLLLDIBRQ-UHFFFAOYSA-N -1 3 313.361 3.065 50 0 DGAAHM O=C(CCCCCn1cccc1)Nc1nc(-c2ccco2)n[n-]1 ZINC000604419339 400774815 /nfs/dbraw/zinc/77/48/15/400774815.db2.gz BKTPXQLLLDIBRQ-UHFFFAOYSA-N -1 3 313.361 3.065 50 0 DGAAHM O=C(CCCCCn1cccc1)Nc1n[n-]c(-c2ccco2)n1 ZINC000604419339 400774818 /nfs/dbraw/zinc/77/48/18/400774818.db2.gz BKTPXQLLLDIBRQ-UHFFFAOYSA-N -1 3 313.361 3.065 50 0 DGAAHM Cc1cccc(NC(=O)[N-]c2nnc3cccc(Cl)n32)c1 ZINC000065314617 425902657 /nfs/dbraw/zinc/90/26/57/425902657.db2.gz UEAFJQAGROCFGO-UHFFFAOYSA-N -1 3 301.737 3.335 50 0 DGAAHM Nc1ccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)cc1 ZINC000000089616 431123558 /nfs/dbraw/zinc/12/35/58/431123558.db2.gz HLQMPESPBXMWOE-UHFFFAOYSA-N -1 3 316.304 3.088 50 0 DGAAHM CCCc1c([O-])ccc2c1O[C@@](C)(CCC(=O)OC)CC2=O ZINC000000133078 431130816 /nfs/dbraw/zinc/13/08/16/431130816.db2.gz CKLSQEOWANTQPY-KRWDZBQOSA-N -1 3 306.358 3.022 50 0 DGAAHM Cc1ccc(C(=O)NC(=S)Nc2ccccc2[O-])cc1C ZINC000000342132 431168586 /nfs/dbraw/zinc/16/85/86/431168586.db2.gz VTUOVPYZFFMFCX-UHFFFAOYSA-N -1 3 300.383 3.136 50 0 DGAAHM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2c(C)cccc2C)cc1 ZINC000000282915 431159172 /nfs/dbraw/zinc/15/91/72/431159172.db2.gz VNLTVPMPUGAYDX-UHFFFAOYSA-N -1 3 318.398 3.063 50 0 DGAAHM O=C(Nc1ccc(F)cc1F)C(=S)[N-]Cc1cccs1 ZINC000003158505 431284991 /nfs/dbraw/zinc/28/49/91/431284991.db2.gz DXSKFWAZDOPOTM-UHFFFAOYSA-N -1 3 312.366 3.082 50 0 DGAAHM CCCCc1c([O-])c2c([nH]c1=O)C[C@@H](c1ccccc1)CC2=O ZINC000004114649 431297473 /nfs/dbraw/zinc/29/74/73/431297473.db2.gz IFRBGIPRJDKYMX-CYBMUJFWSA-N -1 3 311.381 3.336 50 0 DGAAHM CC(C)(C)c1ccc(OCCCC(=O)[N-]C2=NCCS2)cc1 ZINC000002661020 431264259 /nfs/dbraw/zinc/26/42/59/431264259.db2.gz IXMAETAZRNHAQE-UHFFFAOYSA-N -1 3 320.458 3.362 50 0 DGAAHM Cc1cccc(CNCc2c3ccccc3n(C)c2C(=O)[O-])c1 ZINC000006899715 431325235 /nfs/dbraw/zinc/32/52/35/431325235.db2.gz CJJHKZKDGSSHFY-UHFFFAOYSA-N -1 3 308.381 3.475 50 0 DGAAHM CC(C)n1[n-]c(=O)c2c1NC(=O)C[C@H]2c1ccccc1Cl ZINC000072140644 431332124 /nfs/dbraw/zinc/33/21/24/431332124.db2.gz XCDATJVSAZDLMZ-JTQLQIEISA-N -1 3 305.765 3.297 50 0 DGAAHM O=C(Nc1nc2ccccc2[nH]1)c1c[n-]nc1-c1ccccc1 ZINC000009115826 431423406 /nfs/dbraw/zinc/42/34/06/431423406.db2.gz AYBSSLXWCRDFFJ-UHFFFAOYSA-N -1 3 303.325 3.205 50 0 DGAAHM CN(Cc1c(F)cccc1Cl)C(=O)c1ccc2n[n-]nc2c1 ZINC000008389282 431395369 /nfs/dbraw/zinc/39/53/69/431395369.db2.gz NQLRZSNXTMRLQM-UHFFFAOYSA-N -1 3 318.739 3.023 50 0 DGAAHM CCSc1nnc([N-]C(=O)c2cc(F)ccc2F)s1 ZINC000009533113 431441735 /nfs/dbraw/zinc/44/17/35/431441735.db2.gz FLFOYEWIUZRDFB-UHFFFAOYSA-N -1 3 301.343 3.181 50 0 DGAAHM CCOc1cccc([N-]S(=O)(=O)Cc2ccccc2F)c1 ZINC000010112212 431454933 /nfs/dbraw/zinc/45/49/33/431454933.db2.gz JSTCRNQCRGOXFN-UHFFFAOYSA-N 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RDSCKABEJWTPPM-UHFFFAOYSA-N -1 3 315.354 3.075 50 0 DGAAHM Cc1cccc(OCC(=O)[N-]c2onc3c2C[C@@H](C)CC3)c1C ZINC000011915507 431487824 /nfs/dbraw/zinc/48/78/24/431487824.db2.gz QDFNLGRYWWSTSM-NSHDSACASA-N -1 3 314.385 3.434 50 0 DGAAHM COc1ccc(-c2nsc([N-]C(=O)c3ccco3)n2)cc1 ZINC000012111360 431490146 /nfs/dbraw/zinc/49/01/46/431490146.db2.gz AEOHUCMVKAIKIW-UHFFFAOYSA-N -1 3 301.327 3.059 50 0 DGAAHM O=S(=O)([N-]C1(c2ccccc2)CCC1)c1ccc(F)cc1F ZINC000012997259 431540506 /nfs/dbraw/zinc/54/05/06/431540506.db2.gz VCISWEYWQMRFJY-UHFFFAOYSA-N -1 3 323.364 3.323 50 0 DGAAHM O=C(c1c[n-]c2ccccc2c1=O)N1CCCc2ccccc21 ZINC000016624708 280158295 /nfs/dbraw/zinc/15/82/95/280158295.db2.gz CITRILYPXHATHN-UHFFFAOYSA-N -1 3 304.349 3.121 50 0 DGAAHM O=C(c1cnc2ccccc2c1[O-])N1CCCc2ccccc21 ZINC000016624708 280158296 /nfs/dbraw/zinc/15/82/96/280158296.db2.gz CITRILYPXHATHN-UHFFFAOYSA-N -1 3 304.349 3.121 50 0 DGAAHM O=C(c1cccs1)N1NC2=C(CCCC2)[C@]1([O-])C(F)(F)F ZINC000004487738 280217401 /nfs/dbraw/zinc/21/74/01/280217401.db2.gz NLPZQEDCSUDRJU-UFBFGSQYSA-N -1 3 318.320 3.001 50 0 DGAAHM Cc1cc(=O)[n-]c(Nc2nc3cc(Cl)c(Cl)cc3[nH]2)n1 ZINC000016955150 280301635 /nfs/dbraw/zinc/30/16/35/280301635.db2.gz BXJWYTZASCRPNG-UHFFFAOYSA-N -1 3 310.144 3.005 50 0 DGAAHM Cc1c2ccccc2oc1C(=O)Nc1nnc(-c2ccccn2)[n-]1 ZINC000032934784 431802040 /nfs/dbraw/zinc/80/20/40/431802040.db2.gz RSALZEGVGIKJMZ-UHFFFAOYSA-N -1 3 319.324 3.174 50 0 DGAAHM Cc1c2ccccc2oc1C(=O)Nc1nc(-c2ccccn2)n[n-]1 ZINC000032934784 431802045 /nfs/dbraw/zinc/80/20/45/431802045.db2.gz RSALZEGVGIKJMZ-UHFFFAOYSA-N -1 3 319.324 3.174 50 0 DGAAHM Cc1c2ccccc2oc1C(=O)Nc1n[n-]c(-c2ccccn2)n1 ZINC000032934784 431802050 /nfs/dbraw/zinc/80/20/50/431802050.db2.gz RSALZEGVGIKJMZ-UHFFFAOYSA-N -1 3 319.324 3.174 50 0 DGAAHM COC(=O)c1[n-]nc(-c2cccc(Cl)c2)c1Br ZINC000038478090 431856042 /nfs/dbraw/zinc/85/60/42/431856042.db2.gz SUTFCVNVKHYXER-UHFFFAOYSA-N -1 3 315.554 3.279 50 0 DGAAHM COC(=O)c1n[n-]c(-c2cccc(Cl)c2)c1Br ZINC000038478090 431856044 /nfs/dbraw/zinc/85/60/44/431856044.db2.gz SUTFCVNVKHYXER-UHFFFAOYSA-N -1 3 315.554 3.279 50 0 DGAAHM Cc1ccc(C(=O)Nc2ccc(N3CCCC3)nc2C)c([O-])c1 ZINC000089618890 431872285 /nfs/dbraw/zinc/87/22/85/431872285.db2.gz KNGPRNAKXWUTFB-UHFFFAOYSA-N -1 3 311.385 3.257 50 0 DGAAHM O=C(Nc1cc(Cl)ccc1[O-])c1csc(NC2CC2)n1 ZINC000036360403 431838353 /nfs/dbraw/zinc/83/83/53/431838353.db2.gz VGWZPIRLZPNUIS-UHFFFAOYSA-N -1 3 309.778 3.329 50 0 DGAAHM Cc1cc(=O)[n-]c(-c2cccc(NC(=O)[C@H]3CC=CCC3)c2)n1 ZINC000047317672 431907571 /nfs/dbraw/zinc/90/75/71/431907571.db2.gz YYGOCRXPNXFXDI-ZDUSSCGKSA-N -1 3 309.369 3.040 50 0 DGAAHM Cc1ccc([C@H](C)[N-]S(=O)(=O)c2ccc(F)c(F)c2F)o1 ZINC000048261712 431921060 /nfs/dbraw/zinc/92/10/60/431921060.db2.gz LHVKMKMLLXMTGR-QMMMGPOBSA-N -1 3 319.304 3.045 50 0 DGAAHM Cc1cc([N-]C(=O)[C@H](C)N2CCC[C@@H]2c2ccsc2)on1 ZINC000048290014 431922494 /nfs/dbraw/zinc/92/24/94/431922494.db2.gz XMHMQGBTSGHHHM-WCQYABFASA-N -1 3 305.403 3.209 50 0 DGAAHM CCc1ccccc1OC1CN(C(=O)c2cc(C)ccc2[O-])C1 ZINC000095363335 431923358 /nfs/dbraw/zinc/92/33/58/431923358.db2.gz ZTWJXNMWBJKSFJ-UHFFFAOYSA-N -1 3 311.381 3.166 50 0 DGAAHM CC[C@H](CO)N(Cc1ccsc1)Cc1ccc(C(=O)[O-])cc1 ZINC000055036465 431975263 /nfs/dbraw/zinc/97/52/63/431975263.db2.gz XKEUKSHFPLOBFJ-MRXNPFEDSA-N -1 3 319.426 3.219 50 0 DGAAHM CCOCc1nnc([N-]Cc2sccc2Br)o1 ZINC000095943128 431927313 /nfs/dbraw/zinc/92/73/13/431927313.db2.gz XTANSKCCUCMDIC-UHFFFAOYSA-N -1 3 318.196 3.042 50 0 DGAAHM CC(=O)c1csc(C(=O)[N-]c2ncn(C3CCCCC3)n2)c1 ZINC000097107861 431961159 /nfs/dbraw/zinc/96/11/59/431961159.db2.gz IOWHWGCYZHUKGR-UHFFFAOYSA-N -1 3 318.402 3.300 50 0 DGAAHM O=C([O-])C[C@H]1CCCCN1Cc1cnc(C2CCCCC2)nc1 ZINC000097272396 431966802 /nfs/dbraw/zinc/96/68/02/431966802.db2.gz YLGNHSDOGTWULU-MRXNPFEDSA-N -1 3 317.433 3.354 50 0 DGAAHM O=C(c1cccc([O-])c1)N1CCO[C@@H](c2cccc(Cl)c2)C1 ZINC000185975186 432550597 /nfs/dbraw/zinc/55/05/97/432550597.db2.gz SRVIHQZDHVCGIL-MRXNPFEDSA-N -1 3 317.772 3.259 50 0 DGAAHM O=C([N-]c1cccc2nonc21)c1cc(F)c(F)c(F)c1F ZINC000225795535 432698147 /nfs/dbraw/zinc/69/81/47/432698147.db2.gz WBEJTYDLGSQIGB-UHFFFAOYSA-N -1 3 311.194 3.032 50 0 DGAAHM CC(C)O[C@@H]1C[C@@H](NC(=O)c2cc([O-])ccc2Cl)C1(C)C ZINC000332419608 433004957 /nfs/dbraw/zinc/00/49/57/433004957.db2.gz BHMDMONWRFWKAH-ZIAGYGMSSA-N -1 3 311.809 3.368 50 0 DGAAHM CCCC[C@@H]1C=CCN1C(=O)c1cccc(-c2cc(=O)[n-]cn2)c1 ZINC000299768580 433383651 /nfs/dbraw/zinc/38/36/51/433383651.db2.gz KALFPAOPODFUGR-MRXNPFEDSA-N -1 3 323.396 3.420 50 0 DGAAHM COc1ccc(O)c(-c2ccc(-c3nc(C)cc(=O)[n-]3)cc2)c1 ZINC000426506003 433518040 /nfs/dbraw/zinc/51/80/40/433518040.db2.gz ZCVFBZRZMYIMGJ-UHFFFAOYSA-N -1 3 308.337 3.127 50 0 DGAAHM Cc1nc2c3c(ncn2n1)Oc1cc([O-])ccc1[C@@H]3c1ccco1 ZINC000005348536 293440857 /nfs/dbraw/zinc/44/08/57/293440857.db2.gz YGUZLSIWKZUGIE-CQSZACIVSA-N -1 3 320.308 3.017 50 0 DGAAHM Cc1sc2[n-]c(-c3cnccn3)nc(=O)c2c1-c1ccccc1 ZINC000054752782 302881042 /nfs/dbraw/zinc/88/10/42/302881042.db2.gz VMKLIJKTIZVMNK-UHFFFAOYSA-N -1 3 320.377 3.417 50 0 DGAAHM CC(C)n1[n-]c(=O)c2c1NC(=O)C[C@H]2c1cccc2cccnc21 ZINC000071281820 331921522 /nfs/dbraw/zinc/92/15/22/331921522.db2.gz APMNOZSKAJAPEC-ZDUSSCGKSA-N -1 3 322.368 3.429 50 0 DGAAHM O=C([O-])c1cnc(CN(Cc2ccccc2)C2CCCC2)cn1 ZINC001772703496 1176671815 /nfs/dbraw/zinc/67/18/15/1176671815.db2.gz LPWQTVJAVWOURD-UHFFFAOYSA-N -1 3 311.385 3.120 50 0 DGAAHM COc1cc(F)c([N-]S(=O)(=O)c2ccc(C)cc2)cc1F ZINC000095412050 185357678 /nfs/dbraw/zinc/35/76/78/185357678.db2.gz DFUHCIQTQLBHNO-UHFFFAOYSA-N -1 3 313.325 3.083 50 0 DGAAHM O=c1cc(CSc2cccc(Br)c2)occ1[O-] ZINC000072290069 191107993 /nfs/dbraw/zinc/10/79/93/191107993.db2.gz FVWRCPDOSWUWRZ-UHFFFAOYSA-N -1 3 313.172 3.400 50 0 DGAAHM CN(Cc1ccc(C(=O)[O-])cc1)Cc1cccc(-n2cccn2)c1 ZINC000072473189 191175641 /nfs/dbraw/zinc/17/56/41/191175641.db2.gz MDTNMCCPUSMEMX-UHFFFAOYSA-N -1 3 321.380 3.203 50 0 DGAAHM O=C([N-]c1cccc2nsnc21)c1ccc(Br)o1 ZINC000000443624 180792650 /nfs/dbraw/zinc/79/26/50/180792650.db2.gz QTZGNISGYPUWRR-UHFFFAOYSA-N -1 3 324.159 3.299 50 0 DGAAHM CCC[N-]S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl ZINC000003300759 181002215 /nfs/dbraw/zinc/00/22/15/181002215.db2.gz CHIFYADDVQIUFI-UHFFFAOYSA-N -1 3 301.717 3.047 50 0 DGAAHM COc1ccc2o/c(=N\[O-])c(C(=O)Nc3cccc(C)c3)cc2c1 ZINC000004676423 181135535 /nfs/dbraw/zinc/13/55/35/181135535.db2.gz OLYCWMRBXXJQSU-ZZEZOPTASA-N -1 3 324.336 3.292 50 0 DGAAHM CCCSc1nnc([N-]C(=O)c2sc(C)nc2C)s1 ZINC000005183510 181214148 /nfs/dbraw/zinc/21/41/48/181214148.db2.gz SBPMUPTXZBCJRD-UHFFFAOYSA-N -1 3 314.461 3.366 50 0 DGAAHM CN(C)[C@H](CNC(=O)c1cc2ccccc2cc1[O-])c1ccco1 ZINC000006589359 181358024 /nfs/dbraw/zinc/35/80/24/181358024.db2.gz DMIYJVNBNGPECU-MRXNPFEDSA-N -1 3 324.380 3.171 50 0 DGAAHM O=C(Nc1ccc2c(c1)OCO2)c1cc(-c2ccccc2[O-])no1 ZINC000006873248 181399507 /nfs/dbraw/zinc/39/95/07/181399507.db2.gz NDAZYFXUYSNMBQ-UHFFFAOYSA-N -1 3 324.292 3.028 50 0 DGAAHM CC(C)(C)c1cc(CN2CCC[C@@](CC3CC3)(C(=O)[O-])C2)[nH]n1 ZINC000091664902 193088420 /nfs/dbraw/zinc/08/84/20/193088420.db2.gz IKRQATABBPRRIQ-SFHVURJKSA-N -1 3 319.449 3.174 50 0 DGAAHM O=C(CCc1nc(-c2cccs2)no1)Nc1ccccc1[O-] ZINC000009609857 181631962 /nfs/dbraw/zinc/63/19/62/181631962.db2.gz CGFWARYUGCDFHC-UHFFFAOYSA-N -1 3 315.354 3.075 50 0 DGAAHM CCN(Cc1cccc(F)c1)C(=O)c1ccc(OC)cc1[O-] ZINC000023745309 182367250 /nfs/dbraw/zinc/36/72/50/182367250.db2.gz BPPYUFYKBFTCJZ-UHFFFAOYSA-N -1 3 303.333 3.202 50 0 DGAAHM Cc1ccc([O-])c(C(=O)NCCSCc2ccccc2)c1 ZINC000024924254 182394957 /nfs/dbraw/zinc/39/49/57/182394957.db2.gz CTAIOUPNAMOTFU-UHFFFAOYSA-N -1 3 301.411 3.364 50 0 DGAAHM Cc1ccc(Cc2cnc([N-]C(=O)c3csnn3)s2)cc1 ZINC000058292419 184101210 /nfs/dbraw/zinc/10/12/10/184101210.db2.gz XJLKLVLBZPBPGQ-UHFFFAOYSA-N -1 3 316.411 3.146 50 0 DGAAHM C[C@H](Oc1cccc(C(C)(C)C)c1)C(=O)Nc1ncccc1[O-] ZINC000058392673 184111759 /nfs/dbraw/zinc/11/17/59/184111759.db2.gz DXYFWUHFSQTVRI-LBPRGKRZSA-N -1 3 314.385 3.491 50 0 DGAAHM Cc1cc(F)cc2c(=O)c(C(=O)N3CCCCCCC3)c[n-]c12 ZINC000096424039 257210663 /nfs/dbraw/zinc/21/06/63/257210663.db2.gz LXBJZKQAPPWDAI-UHFFFAOYSA-N -1 3 316.376 3.382 50 0 DGAAHM O=C(C[C@@](O)(c1ccccc1)C1CC1)Nc1ccc([O-])cc1F ZINC000097098096 400283243 /nfs/dbraw/zinc/28/32/43/400283243.db2.gz MNKYTCURSYRJNM-GOSISDBHSA-N -1 3 315.344 3.158 50 0 DGAAHM [O-]C(=NOCc1ccccc1)Nc1cnn(-c2ccccc2)c1 ZINC000072295095 400378674 /nfs/dbraw/zinc/37/86/74/400378674.db2.gz HGSHGWWTNYKXOF-UHFFFAOYSA-N -1 3 308.341 3.126 50 0 DGAAHM O=C([N-]OCc1ccccc1)Nc1cnn(-c2ccccc2)c1 ZINC000072295095 400378679 /nfs/dbraw/zinc/37/86/79/400378679.db2.gz HGSHGWWTNYKXOF-UHFFFAOYSA-N -1 3 308.341 3.126 50 0 DGAAHM COc1cccc2cc(C[N-]c3nnc([C@H]4CCCO4)o3)oc21 ZINC000195551393 400924069 /nfs/dbraw/zinc/92/40/69/400924069.db2.gz TWBOSDPSBGFUOY-CYBMUJFWSA-N -1 3 315.329 3.288 50 0 DGAAHM C[C@@H]([N-]C(=O)C(F)F)c1ccc(Oc2cccnc2)c(F)c1 ZINC000252487593 401094615 /nfs/dbraw/zinc/09/46/15/401094615.db2.gz HXXBLXRUBSTGHX-SECBINFHSA-N -1 3 310.275 3.455 50 0 DGAAHM CC(C)n1[n-]c(=O)c2c1NC(=O)CS[C@@H]2c1ccccc1 ZINC000005902455 276080981 /nfs/dbraw/zinc/08/09/81/276080981.db2.gz VYGMROBUFIPKMW-CYBMUJFWSA-N -1 3 303.387 3.182 50 0 DGAAHM O=C(CSc1nnc(-c2ccccc2[O-])o1)c1ccccc1 ZINC000000080781 431119069 /nfs/dbraw/zinc/11/90/69/431119069.db2.gz ZESIYWZBVFUUAD-UHFFFAOYSA-N -1 3 312.350 3.417 50 0 DGAAHM COC(=O)c1c2c(sc1[N-]C(=O)C(F)(F)F)C[C@H](C)CC2 ZINC000000118411 431128060 /nfs/dbraw/zinc/12/80/60/431128060.db2.gz QJOXFIPCOSPCBY-ZCFIWIBFSA-N -1 3 321.320 3.160 50 0 DGAAHM Cc1ccccc1OCc1nn2c([n-]1)c1ccccc1nc2=S ZINC000000424902 431180074 /nfs/dbraw/zinc/18/00/74/431180074.db2.gz VGJDTYQSKRPDTF-UHFFFAOYSA-N -1 3 322.393 3.454 50 0 DGAAHM O=S(=O)([N-]Cc1ccc(F)cc1)c1ccc(Cl)s1 ZINC000000470279 431189007 /nfs/dbraw/zinc/18/90/07/431189007.db2.gz ZNPLATXSNFHJOE-UHFFFAOYSA-N -1 3 305.783 3.019 50 0 DGAAHM CCc1ccc(S(=O)(=O)[N-]c2ccc(NC(C)=O)cc2)cc1 ZINC000000485027 431194482 /nfs/dbraw/zinc/19/44/82/431194482.db2.gz PBFOJSKLQMCKBB-UHFFFAOYSA-N -1 3 318.398 3.008 50 0 DGAAHM COc1ccc(C)cc1S(=O)(=O)[N-]c1ccccc1Cl ZINC000000528574 431195977 /nfs/dbraw/zinc/19/59/77/431195977.db2.gz NHTSBSMREALZNX-UHFFFAOYSA-N -1 3 311.790 3.458 50 0 DGAAHM CC1=C[C@@]([O-])(C(F)(F)F)N(C(=O)c2ccc(C)c(Cl)c2)N1 ZINC000000527091 431196026 /nfs/dbraw/zinc/19/60/26/431196026.db2.gz CMCFAHCHWSGOTB-GFCCVEGCSA-N -1 3 320.698 3.121 50 0 DGAAHM COc1cccc(-c2nsc([N-]C(=O)c3ccoc3)n2)c1 ZINC000069618585 431206806 /nfs/dbraw/zinc/20/68/06/431206806.db2.gz LEGHEIIMJCVDGG-UHFFFAOYSA-N -1 3 301.327 3.059 50 0 DGAAHM CCOC(=O)N1NC(C2CCCCC2)=C[C@]1([O-])C(F)(F)F ZINC000000813958 431209265 /nfs/dbraw/zinc/20/92/65/431209265.db2.gz DNPNROUTEYFMTD-LBPRGKRZSA-N -1 3 308.300 3.036 50 0 DGAAHM CCOC(=O)c1nnsc1[N-]c1ccc(F)c(Cl)c1 ZINC000001416971 431225007 /nfs/dbraw/zinc/22/50/07/431225007.db2.gz PCRBOUZYTZPKQI-UHFFFAOYSA-N -1 3 301.730 3.251 50 0 DGAAHM Cc1c([O-])ccc(C(=O)Cc2cnn(-c3ccccc3)c2)c1O ZINC000002390758 431252114 /nfs/dbraw/zinc/25/21/14/431252114.db2.gz NLOOPFBNJFFMMK-UHFFFAOYSA-N -1 3 308.337 3.017 50 0 DGAAHM Cc1cc([N-]C(=O)c2oc3c(c2C)C(=O)CC(C)(C)C3)no1 ZINC000004821444 431303861 /nfs/dbraw/zinc/30/38/61/431303861.db2.gz MRHKVKQANCMUQY-UHFFFAOYSA-N -1 3 302.330 3.292 50 0 DGAAHM CCc1cccc2c(C(=O)COC(=O)c3ccc([O-])cc3)c[nH]c21 ZINC000002663242 431264656 /nfs/dbraw/zinc/26/46/56/431264656.db2.gz JXTNQLXAUDJOOA-UHFFFAOYSA-N -1 3 323.348 3.476 50 0 aggregator DGAAHM C[C@@H](CCc1ccco1)[N-]S(=O)(=O)c1ccc(Cl)s1 ZINC000008748050 431412581 /nfs/dbraw/zinc/41/25/81/431412581.db2.gz MGPYIAVGLUNFRU-VIFPVBQESA-N -1 3 319.835 3.294 50 0 DGAAHM CCCCC1=C[C@@]([O-])(C(F)(F)F)N(C(=O)OC(C)(C)C)N1 ZINC000009660062 431442110 /nfs/dbraw/zinc/44/21/10/431442110.db2.gz XHVSSBRSGMGNPB-GFCCVEGCSA-N -1 3 310.316 3.424 50 0 DGAAHM CCO[C@H](C)c1nc(CN(C)C(=O)c2ccccc2[O-])cs1 ZINC000075178069 431460138 /nfs/dbraw/zinc/46/01/38/431460138.db2.gz QOQWLCUVIHFYHY-LLVKDONJSA-N -1 3 320.414 3.218 50 0 DGAAHM COc1cccc(-c2nnc([N-]C(=O)c3ccco3)s2)c1 ZINC000009289709 431427356 /nfs/dbraw/zinc/42/73/56/431427356.db2.gz YOZFGLKKWRCSRB-UHFFFAOYSA-N -1 3 301.327 3.059 50 0 DGAAHM C[C@@H]1CCCCN1C(=O)CSc1n[n-]c(-c2cccs2)n1 ZINC000009316240 431429946 /nfs/dbraw/zinc/42/99/46/431429946.db2.gz JFGCTVWCZSSZAK-SNVBAGLBSA-N -1 3 322.459 3.026 50 0 DGAAHM C[C@@H]1CCc2noc([N-]C(=O)COc3ccc(Cl)cc3)c2C1 ZINC000011915726 431487154 /nfs/dbraw/zinc/48/71/54/431487154.db2.gz OFEVMCPFNBJGSV-SNVBAGLBSA-N -1 3 320.776 3.470 50 0 DGAAHM O=C(c1c[n-]c2ccc(F)cc2c1=O)N1CCc2ccccc21 ZINC000012323510 431500948 /nfs/dbraw/zinc/50/09/48/431500948.db2.gz PJSUXZNTOKSIJR-UHFFFAOYSA-N -1 3 308.312 3.282 50 0 DGAAHM O=C(c1cnc2ccc(F)cc2c1[O-])N1CCc2ccccc21 ZINC000012323510 431500957 /nfs/dbraw/zinc/50/09/57/431500957.db2.gz PJSUXZNTOKSIJR-UHFFFAOYSA-N -1 3 308.312 3.282 50 0 DGAAHM Cc1c(-c2ccccc2)sc2[n-]c(-c3cnn(C)c3)nc(=O)c12 ZINC000054753283 280195799 /nfs/dbraw/zinc/19/57/99/280195799.db2.gz ZBBNYHQWMBWKLA-UHFFFAOYSA-N -1 3 322.393 3.361 50 0 DGAAHM COc1cccc2cc(C(=O)Nc3cccc(C)c3)/c(=N/[O-])oc21 ZINC000013896268 431572158 /nfs/dbraw/zinc/57/21/58/431572158.db2.gz XSTTULMZKYDLCA-ZZEZOPTASA-N -1 3 324.336 3.292 50 0 DGAAHM [O-]c1ccc(CNc2ccc3c(c2)OCCO3)c2cccnc12 ZINC000015084001 431600380 /nfs/dbraw/zinc/60/03/80/431600380.db2.gz NHORPJRJPKCIQH-UHFFFAOYSA-N -1 3 308.337 3.324 50 0 DGAAHM O=S(=O)([N-][C@@H]1CCC[C@H](C(F)(F)F)C1)c1cccs1 ZINC000025375043 431655292 /nfs/dbraw/zinc/65/52/92/431655292.db2.gz VPDWHHKLOGXZSC-DTWKUNHWSA-N -1 3 313.366 3.148 50 0 DGAAHM O=C([N-]c1nncs1)c1cc2c(s1)-c1ccccc1OC2 ZINC000021213066 431629105 /nfs/dbraw/zinc/62/91/05/431629105.db2.gz CJUHTKMJAMWDSW-UHFFFAOYSA-N -1 3 315.379 3.411 50 0 DGAAHM O=C(Nc1ncccc1[O-])c1ccc(OCc2ccncc2)cc1 ZINC000029758251 431728238 /nfs/dbraw/zinc/72/82/38/431728238.db2.gz XEEBXNMDDYSDNX-UHFFFAOYSA-N -1 3 321.336 3.014 50 0 DGAAHM CCCn1c(=O)[n-]nc1SCc1cc(F)cc2cccnc21 ZINC000031613414 431761799 /nfs/dbraw/zinc/76/17/99/431761799.db2.gz ZMPSEWIBVKRIHW-UHFFFAOYSA-N -1 3 318.377 3.373 50 0 DGAAHM CC(C)c1cc(C(=O)N2CCO[C@@H](C)C2)c([O-])c(C(C)C)c1 ZINC000032865736 431797468 /nfs/dbraw/zinc/79/74/68/431797468.db2.gz JICPMJRRNVMCJB-ZDUSSCGKSA-N -1 3 305.418 3.500 50 0 DGAAHM O=C(Nc1ncccc1[O-])c1ccc2[nH]c3c(c2c1)CCCC3 ZINC000032721943 431786957 /nfs/dbraw/zinc/78/69/57/431786957.db2.gz WCTCYTMZFKIXTF-UHFFFAOYSA-N -1 3 307.353 3.400 50 0 DGAAHM CCC1CCC(NC(=O)c2cc(OC)c([O-])c(OC)c2)CC1 ZINC000095978282 431931005 /nfs/dbraw/zinc/93/10/05/431931005.db2.gz JTJJVPFJKHQNHJ-UHFFFAOYSA-N -1 3 307.390 3.108 50 0 DGAAHM Cc1ccc([N-]S(=O)(=O)Cc2noc3ccccc32)cc1F ZINC000096124212 431939654 /nfs/dbraw/zinc/93/96/54/431939654.db2.gz VUGJWWQBBFASIU-UHFFFAOYSA-N -1 3 320.345 3.217 50 0 DGAAHM Cc1nc(C[N-]S(=O)(=O)c2ccccc2C(C)(C)C)oc1C ZINC000096427777 431948266 /nfs/dbraw/zinc/94/82/66/431948266.db2.gz VJDWMNDLNNXGRJ-UHFFFAOYSA-N -1 3 322.430 3.067 50 0 DGAAHM CCOc1cc(-c2ccccc2)sc1C(=O)[N-]c1nc[nH]n1 ZINC000052555753 431956604 /nfs/dbraw/zinc/95/66/04/431956604.db2.gz QKWCCTUDCFQENI-UHFFFAOYSA-N -1 3 314.370 3.184 50 0 DGAAHM O=C([O-])C[C@@H]1CCCCN1Cc1cnc(C2CCCCC2)nc1 ZINC000097272397 431966747 /nfs/dbraw/zinc/96/67/47/431966747.db2.gz YLGNHSDOGTWULU-INIZCTEOSA-N -1 3 317.433 3.354 50 0 DGAAHM CC1(C)CC(=O)C2C(=Nc3nonc3[N-][C@H]2c2ccncc2)C1 ZINC000102749346 431998220 /nfs/dbraw/zinc/99/82/20/431998220.db2.gz SUIPXEQXMNSTLD-ZDUSSCGKSA-N -1 3 311.345 3.336 50 0 DGAAHM Cc1cc([N-]C(=O)[C@@H](C)N2CCC[C@H]2c2ccsc2)on1 ZINC000252452710 432377082 /nfs/dbraw/zinc/37/70/82/432377082.db2.gz XMHMQGBTSGHHHM-YPMHNXCESA-N -1 3 305.403 3.209 50 0 DGAAHM O=C1CCCN1c1ccccc1[N-]S(=O)(=O)C1=CCCCC1 ZINC000253426878 432397226 /nfs/dbraw/zinc/39/72/26/432397226.db2.gz JAKATLYWRXIOKX-UHFFFAOYSA-N -1 3 320.414 3.013 50 0 DGAAHM O=C([O-])CCc1ccc(-c2ccc(CN3CCCC3)cn2)cc1 ZINC000215760160 432644557 /nfs/dbraw/zinc/64/45/57/432644557.db2.gz IIDCJQWSBDXLJZ-UHFFFAOYSA-N -1 3 310.397 3.362 50 0 DGAAHM CC[C@@H](c1ccc(Br)cc1)N1CC[C@@H](C(=O)[O-])C1 ZINC000226445400 432706982 /nfs/dbraw/zinc/70/69/82/432706982.db2.gz ROCRIMBGNPSXFG-YPMHNXCESA-N -1 3 312.207 3.307 50 0 DGAAHM Cc1scc(C(=O)NCc2cc(=O)[n-]c(C3CCC3)n2)c1C ZINC000585135611 435292552 /nfs/dbraw/zinc/29/25/52/435292552.db2.gz SOHNQSDSJDEKOF-UHFFFAOYSA-N -1 3 317.414 3.058 50 0 DGAAHM O=C(Nc1ncccc1[O-])c1ccccc1NCc1cccnc1 ZINC000097371188 323210408 /nfs/dbraw/zinc/21/04/08/323210408.db2.gz DASCGBXJABXENG-UHFFFAOYSA-N -1 3 320.352 3.047 50 0 DGAAHM [O-]C(=C[C@@](O)(c1ccccc1)C(F)(F)F)c1ccccc1O ZINC000016133937 657765577 /nfs/dbraw/zinc/76/55/77/657765577.db2.gz CSZXSEXMWHMNSJ-OAHLLOKOSA-N -1 3 310.271 3.415 50 0 DGAAHM Cc1cc(N2CC[C@@H](C(=O)[O-])C2)c2ccc(C(F)(F)F)cc2n1 ZINC001704331359 1202521277 /nfs/dbraw/zinc/52/12/77/1202521277.db2.gz NBFPTTJNMLTLCZ-SNVBAGLBSA-N -1 3 324.302 3.473 50 0 DGAAHM COc1cc(C(=O)N(C)C2CCCCCC2)cc(OC)c1[O-] ZINC000095436649 185365267 /nfs/dbraw/zinc/36/52/67/185365267.db2.gz AHSOQOLRHZQVEW-UHFFFAOYSA-N 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Cc1csc(Cl)c1[N-]S(=O)(=O)c1cnn(C(C)C)c1 ZINC000585129805 1095028960 /nfs/dbraw/zinc/02/89/60/1095028960.db2.gz XKKAQUFKCMXOEI-UHFFFAOYSA-N -1 3 319.839 3.288 50 0 DGAAHM Cc1cc(Cl)cc(NC(=O)c2ccc([S@@](C)=O)cc2)c1[O-] ZINC000097010295 185396579 /nfs/dbraw/zinc/39/65/79/185396579.db2.gz UCDKNXQBIKLZPU-NRFANRHFSA-N -1 3 323.801 3.344 50 0 DGAAHM Cn1cc(CNCc2ccc(C(=O)[O-])cc2)c(-c2ccccc2)n1 ZINC000170090899 197769623 /nfs/dbraw/zinc/76/96/23/197769623.db2.gz RWPLBKSNIIOTSH-UHFFFAOYSA-N -1 3 321.380 3.075 50 0 DGAAHM CSCc1cccc(S(=O)(=O)[N-]c2ccccc2F)c1 ZINC000072240340 191083880 /nfs/dbraw/zinc/08/38/80/191083880.db2.gz VNNNHFPPVYQAPB-UHFFFAOYSA-N -1 3 311.403 3.490 50 0 DGAAHM O=S(=O)([N-]c1ccc(F)cc1F)c1ccccc1Cl ZINC000003452253 181022135 /nfs/dbraw/zinc/02/21/35/181022135.db2.gz NAFZYHKBXAJHGK-UHFFFAOYSA-N -1 3 303.717 3.419 50 0 DGAAHM O=C(OCc1ccc(Br)cc1)c1ccc([O-])cc1O ZINC000003528970 181030232 /nfs/dbraw/zinc/03/02/32/181030232.db2.gz KJCIUYXRFIEYDW-UHFFFAOYSA-N -1 3 323.142 3.217 50 0 DGAAHM O=C(Cc1ccc([O-])cc1Cl)N1CCC[C@H]1c1ccncc1 ZINC000089769905 192863462 /nfs/dbraw/zinc/86/34/62/192863462.db2.gz UKLFUGCXEAPVJE-INIZCTEOSA-N -1 3 316.788 3.347 50 0 DGAAHM Cc1ccc(-n2ncc3c2nc(SCC(C)C)[n-]c3=O)cc1 ZINC000006556847 181354087 /nfs/dbraw/zinc/35/40/87/181354087.db2.gz XALNYRDRVSJLTQ-UHFFFAOYSA-N -1 3 314.414 3.165 50 0 DGAAHM Cc1c([O-])ccc2c(COC(=O)C3CCCC3)cc(=O)oc12 ZINC000006640046 181364067 /nfs/dbraw/zinc/36/40/67/181364067.db2.gz XLGAQOKQEDRDHB-UHFFFAOYSA-N -1 3 302.326 3.040 50 0 DGAAHM CC[C@@H](C)[N-]S(=O)(=O)c1cc(Cl)c(OC)cc1Cl ZINC000006746326 181381786 /nfs/dbraw/zinc/38/17/86/181381786.db2.gz BCZMKMLCOZOELX-SSDOTTSWSA-N -1 3 312.218 3.079 50 0 DGAAHM Cc1c(-c2ccccc2[O-])nc2ncnn2c1-c1ccccc1 ZINC000072332576 291479700 /nfs/dbraw/zinc/47/97/00/291479700.db2.gz AVJHZDVOTLAZSP-UHFFFAOYSA-N -1 3 302.337 3.472 50 0 DGAAHM O=S(=O)(Cc1ccc(F)cc1)[N-]c1ccc(F)cc1F ZINC000016579514 182050071 /nfs/dbraw/zinc/05/00/71/182050071.db2.gz XGVVYIZYEHDASP-UHFFFAOYSA-N -1 3 301.289 3.046 50 0 DGAAHM Cc1cc(=O)n2nc(NCc3c(Cl)cccc3Cl)[n-]c2n1 ZINC000016956678 182066086 /nfs/dbraw/zinc/06/60/86/182066086.db2.gz BEKYPRYAXAAVIA-UHFFFAOYSA-N -1 3 324.171 3.057 50 0 DGAAHM COc1ccc(C(=O)NCCc2cccc(Cl)c2)c([O-])c1 ZINC000018105111 182093366 /nfs/dbraw/zinc/09/33/66/182093366.db2.gz LRUOKPMJDCLPDZ-UHFFFAOYSA-N -1 3 305.761 3.027 50 0 DGAAHM CCc1cc(-c2n[nH]cc2-c2ccc3c(c2)OCO3)c([O-])cc1O ZINC000018130036 182094125 /nfs/dbraw/zinc/09/41/25/182094125.db2.gz JHMXKGMRRKUZPH-UHFFFAOYSA-N -1 3 324.336 3.446 50 0 DGAAHM Cc1n[nH]c(C)c1CCc1nn2c([n-]1)c1ccccc1nc2=S ZINC000020643439 182240955 /nfs/dbraw/zinc/24/09/55/182240955.db2.gz WZWIDDPFFNKVMF-UHFFFAOYSA-N -1 3 324.413 3.065 50 0 DGAAHM O=C([N-]c1nncs1)c1cccnc1Sc1ccccc1 ZINC000021216162 182269496 /nfs/dbraw/zinc/26/94/96/182269496.db2.gz RLHINALMNQWAER-UHFFFAOYSA-N -1 3 314.395 3.337 50 0 DGAAHM COc1ccc(Br)c(C(=O)Nc2ccccc2[O-])c1 ZINC000021866392 182294859 /nfs/dbraw/zinc/29/48/59/182294859.db2.gz UUXWELWJNLWGED-UHFFFAOYSA-N -1 3 322.158 3.416 50 0 DGAAHM Cc1nc(-c2ccccn2)sc1C(=O)Nc1ccccc1[O-] ZINC000022024282 182304788 /nfs/dbraw/zinc/30/47/88/182304788.db2.gz QIKOPNKEIOMRDB-UHFFFAOYSA-N -1 3 311.366 3.471 50 0 DGAAHM CC(C)c1cc(-c2nnc3sc(Cc4ccccc4)nn32)[n-]n1 ZINC000022502380 182323521 /nfs/dbraw/zinc/32/35/21/182323521.db2.gz ZKDLQSCDWOAFJB-UHFFFAOYSA-N -1 3 324.413 3.290 50 0 DGAAHM O=S(=O)([N-]C(C1CC1)C1CC1)c1cc(Cl)ccc1Cl ZINC000024474837 182381587 /nfs/dbraw/zinc/38/15/87/182381587.db2.gz HTBUJIFFYPCCIP-UHFFFAOYSA-N -1 3 320.241 3.460 50 0 DGAAHM O=C(Nc1ccccc1[O-])c1cccc(Nc2ncccn2)c1 ZINC000028103975 182508961 /nfs/dbraw/zinc/50/89/61/182508961.db2.gz NIVVZYCGXBJIJG-UHFFFAOYSA-N -1 3 306.325 3.178 50 0 DGAAHM CN(C)Cc1ccccc1CNC(=O)c1ccc([O-])c(Cl)c1 ZINC000040464839 183071579 /nfs/dbraw/zinc/07/15/79/183071579.db2.gz LATGFCYEAZGULX-UHFFFAOYSA-N -1 3 318.804 3.037 50 0 DGAAHM O=C(c1ccc2n[n-]nc2c1)N1CCC[C@H]1CCc1ccccc1 ZINC000057307010 184032947 /nfs/dbraw/zinc/03/29/47/184032947.db2.gz DQRHDBQOUKRSRD-INIZCTEOSA-N -1 3 320.396 3.195 50 0 DGAAHM O=C([N-]c1nnc(C2CCC2)s1)c1csc(NC2CC2)n1 ZINC000061719204 184185345 /nfs/dbraw/zinc/18/53/45/184185345.db2.gz ZOGIHFWEULNIOZ-UHFFFAOYSA-N -1 3 321.431 3.089 50 0 DGAAHM COc1cccc(-c2nc3nc(-c4ccccc4)oc3c(=O)[n-]2)c1 ZINC000061997339 184200748 /nfs/dbraw/zinc/20/07/48/184200748.db2.gz LNJBKYDOYPAWHE-UHFFFAOYSA-N -1 3 319.320 3.254 50 0 DGAAHM Cc1cc(F)cc2c(=O)c(C(=O)N3CC(C)(C)C3(C)C)c[n-]c12 ZINC000089587413 291916614 /nfs/dbraw/zinc/91/66/14/291916614.db2.gz OJQMMYVZAIMWTD-UHFFFAOYSA-N -1 3 316.376 3.236 50 0 DGAAHM O=S(=O)([N-]c1c(O)cccc1F)c1ccc2c(c1)CCCC2 ZINC000072301029 400379796 /nfs/dbraw/zinc/37/97/96/400379796.db2.gz OKUZKMCHXCWCJM-UHFFFAOYSA-N -1 3 321.373 3.211 50 0 DGAAHM CCC(=O)NC([N-]c1ccccc1)(C(F)(F)F)C(F)(F)F ZINC000075283045 400569950 /nfs/dbraw/zinc/56/99/50/400569950.db2.gz NTATTWGQSCVOLE-UHFFFAOYSA-N -1 3 314.229 3.446 50 0 DGAAHM CCC(=O)[N-]C(Oc1ccccc1)(C(F)(F)F)C(F)(F)F ZINC000075250827 400566755 /nfs/dbraw/zinc/56/67/55/400566755.db2.gz NWOPEOXGYBWUIP-UHFFFAOYSA-N -1 3 315.213 3.413 50 0 DGAAHM COC(=O)c1ccc2c(c1)nc(-c1cc3ccccc3o1)[n-]c2=O ZINC000063579889 401200172 /nfs/dbraw/zinc/20/01/72/401200172.db2.gz VPMCYYNPKCQCHE-UHFFFAOYSA-N -1 3 320.304 3.123 50 0 DGAAHM COc1cccc2nnc([N-]C(=O)Nc3ccc(Cl)cc3)n21 ZINC000065314573 424841288 /nfs/dbraw/zinc/84/12/88/424841288.db2.gz KWNWDVGQAXIYFI-UHFFFAOYSA-N -1 3 317.736 3.035 50 0 DGAAHM O=S(=O)([N-]Cc1ccco1)c1c(Cl)cccc1Cl ZINC000000074757 431119707 /nfs/dbraw/zinc/11/97/07/431119707.db2.gz LADQPMMRLBFMER-UHFFFAOYSA-N -1 3 306.170 3.065 50 0 DGAAHM O=S(=O)([N-]Cc1ccco1)c1cc(Cl)ccc1Cl ZINC000000101868 431125463 /nfs/dbraw/zinc/12/54/63/431125463.db2.gz XABHLZPYYLPZNY-UHFFFAOYSA-N -1 3 306.170 3.065 50 0 DGAAHM CCOC(=O)c1c([N-]C(=O)C(F)(F)F)sc2c1CCCC2 ZINC000000161240 431137180 /nfs/dbraw/zinc/13/71/80/431137180.db2.gz HLLYMVAOPJHCIP-UHFFFAOYSA-N -1 3 321.320 3.304 50 0 DGAAHM O=S(=O)([N-]Cc1ccco1)c1ccc(Cl)c(Cl)c1 ZINC000000172755 431138872 /nfs/dbraw/zinc/13/88/72/431138872.db2.gz IYOHWNPUYJWIKI-UHFFFAOYSA-N -1 3 306.170 3.065 50 0 DGAAHM Nc1c(Cl)cc([N-]S(=O)(=O)c2ccccc2)cc1Cl ZINC000000307537 431162642 /nfs/dbraw/zinc/16/26/42/431162642.db2.gz CZFAHJOZSASMGJ-UHFFFAOYSA-N -1 3 317.197 3.376 50 0 DGAAHM O=C(Nc1ccc(Cl)cc1)C(=S)[N-]Cc1ccccc1 ZINC000000339233 431167674 /nfs/dbraw/zinc/16/76/74/431167674.db2.gz BKBBBVJIROAFPF-UHFFFAOYSA-N -1 3 304.802 3.396 50 0 DGAAHM Cc1ccc(C(=O)N2NC(CC(C)C)=C[C@]2([O-])C(F)(F)F)o1 ZINC000000356275 431171033 /nfs/dbraw/zinc/17/10/33/431171033.db2.gz GCBFENZUJLLWSP-ZDUSSCGKSA-N -1 3 318.295 3.087 50 0 DGAAHM COc1ccc(-c2cc(-c3ccccc3)nc(=NN)[n-]2)cc1OC ZINC000000435062 431182985 /nfs/dbraw/zinc/18/29/85/431182985.db2.gz QAHFCUQWQJAXMZ-UHFFFAOYSA-N -1 3 322.368 3.113 50 0 DGAAHM COc1ccc([N-]S(=O)(=O)c2cc(C)c(C)cc2C)cc1 ZINC000000207264 431145431 /nfs/dbraw/zinc/14/54/31/431145431.db2.gz VNESMLKYDXEDTG-UHFFFAOYSA-N -1 3 305.399 3.421 50 0 DGAAHM COc1ccc([N-]S(=O)(=O)c2ccc(SC)cc2)cc1 ZINC000000614738 431205063 /nfs/dbraw/zinc/20/50/63/431205063.db2.gz MJPGGWHWILPONZ-UHFFFAOYSA-N -1 3 309.412 3.218 50 0 DGAAHM O=C(Nc1ccc(Cl)cc1)[C@@H]1CC(c2ccccc2[O-])=NO1 ZINC000001126350 431217656 /nfs/dbraw/zinc/21/76/56/431217656.db2.gz LRGBJQAOUDSWDX-HNNXBMFYSA-N -1 3 316.744 3.177 50 0 DGAAHM COc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1Cl ZINC000002883188 431276051 /nfs/dbraw/zinc/27/60/51/431276051.db2.gz VZBHHENUZNLSFC-UHFFFAOYSA-N -1 3 315.753 3.289 50 0 DGAAHM C[C@@H]1CCC[C@@H](O)CCCCCc2cc([O-])cc(O)c2C(=O)O1 ZINC000003831616 431292298 /nfs/dbraw/zinc/29/22/98/431292298.db2.gz DWTTZBARDOXEAM-OCCSQVGLSA-N -1 3 322.401 3.291 50 0 endogenous,in-man DGAAHM COc1ccccc1CNC(=O)c1c[n-]nc1-c1cccs1 ZINC000071115946 431272112 /nfs/dbraw/zinc/27/21/12/431272112.db2.gz ZGYJYRCYBWHYRW-UHFFFAOYSA-N -1 3 313.382 3.077 50 0 DGAAHM O=c1nc(NCc2ccccc2)c2c3c(sc2[n-]1)CCCC3 ZINC000002884819 431275672 /nfs/dbraw/zinc/27/56/72/431275672.db2.gz SMKBGYWLMGUDDV-UHFFFAOYSA-N -1 3 311.410 3.476 50 0 DGAAHM COc1ccc(CNCc2c3ccc(C)cc3[nH]c2C(=O)[O-])cc1 ZINC000006894425 431321959 /nfs/dbraw/zinc/32/19/59/431321959.db2.gz VYXGOZBZAXGGKK-UHFFFAOYSA-N -1 3 324.380 3.473 50 0 DGAAHM Cc1ccc(F)c([N-]S(=O)(=O)c2ccc(F)c(F)c2)c1 ZINC000007428482 431350845 /nfs/dbraw/zinc/35/08/45/431350845.db2.gz KCRWPFSWXGZKRO-UHFFFAOYSA-N -1 3 301.289 3.213 50 0 DGAAHM Cc1ccc(SCc2cc(=O)[n-]c(N3CCCCC3)n2)cc1 ZINC000008772772 431410736 /nfs/dbraw/zinc/41/07/36/431410736.db2.gz UXTBSJWLCUOFRB-UHFFFAOYSA-N -1 3 315.442 3.361 50 0 DGAAHM COc1ccc(C(=O)NCCSc2ccc(C)cc2)c([O-])c1 ZINC000009888894 431448061 /nfs/dbraw/zinc/44/80/61/431448061.db2.gz BDIICBIMEIDFRH-UHFFFAOYSA-N -1 3 317.410 3.231 50 0 DGAAHM Cc1ccc(NC(=O)c2ccc(NC(=O)C3CC3)cc2)c([O-])c1 ZINC000010212987 431455827 /nfs/dbraw/zinc/45/58/27/431455827.db2.gz RNMZFSLCSITRFB-UHFFFAOYSA-N -1 3 310.353 3.301 50 0 DGAAHM COc1ccc(C(C)=O)cc1CC(=O)Nc1ccc(C)cc1[O-] ZINC000009217061 431427492 /nfs/dbraw/zinc/42/74/92/431427492.db2.gz ZSJYZPOCAWEQGC-UHFFFAOYSA-N -1 3 313.353 3.093 50 0 DGAAHM CC(C)Cc1cc(-c2nnc3sc(-c4ccco4)nn32)[n-]n1 ZINC000012323724 431499818 /nfs/dbraw/zinc/49/98/18/431499818.db2.gz KJSRCRLCDTVEIH-UHFFFAOYSA-N -1 3 314.374 3.034 50 0 DGAAHM O=S(=O)([N-]CCC1=CCCCC1)c1ccc(F)cc1F ZINC000013938383 431572414 /nfs/dbraw/zinc/57/24/14/431572414.db2.gz FZUWBEQGJPXRBG-UHFFFAOYSA-N -1 3 301.358 3.134 50 0 DGAAHM Cc1c([O-])c(C)c2c(c1O)C(=O)C[C@H](c1ccc(O)cc1)O2 ZINC000000001419 280250591 /nfs/dbraw/zinc/25/05/91/280250591.db2.gz DYHOLQACRGJEHX-CYBMUJFWSA-N -1 3 300.310 3.127 50 0 biogenic,in-vitro DGAAHM Cc1ccc(NC(=O)c2cc(Cl)c3c(c2)OCCO3)c([O-])c1 ZINC000014020157 431576019 /nfs/dbraw/zinc/57/60/19/431576019.db2.gz UHEUCBSJCHUTJY-UHFFFAOYSA-N -1 3 319.744 3.378 50 0 DGAAHM CCOC(=O)C1=C([O-])C(=O)N(c2ccccc2)[C@@H]1c1ccccc1 ZINC000019626054 431617640 /nfs/dbraw/zinc/61/76/40/431617640.db2.gz NHWAAZXZONZXPH-MRXNPFEDSA-N -1 3 323.348 3.150 50 0 DGAAHM O=C(NCc1ccccc1OC(F)(F)F)c1ccccc1[O-] ZINC000022191791 431632645 /nfs/dbraw/zinc/63/26/45/431632645.db2.gz IMZOQOWQBVRJGC-UHFFFAOYSA-N -1 3 311.259 3.221 50 0 DGAAHM O=S(=O)([N-]CC1CCCC1)c1ccccc1C(F)(F)F ZINC000026847248 431680687 /nfs/dbraw/zinc/68/06/87/431680687.db2.gz DWPCKOUIEBBZFY-UHFFFAOYSA-N -1 3 307.337 3.174 50 0 DGAAHM O=C(Nc1cccc(Cl)c1)Nc1ccccc1-c1nnn[n-]1 ZINC000034004794 431817680 /nfs/dbraw/zinc/81/76/80/431817680.db2.gz FVMWWEIIZAOJFC-UHFFFAOYSA-N -1 3 314.736 3.164 50 0 DGAAHM O=C(Nc1cccc(Cl)c1)Nc1ccccc1-c1nn[n-]n1 ZINC000034004794 431817685 /nfs/dbraw/zinc/81/76/85/431817685.db2.gz FVMWWEIIZAOJFC-UHFFFAOYSA-N -1 3 314.736 3.164 50 0 DGAAHM Cc1nc2ccccc2c(C)c1CC(=O)Nc1ncccc1[O-] ZINC000032721946 431787141 /nfs/dbraw/zinc/78/71/41/431787141.db2.gz FOOJAOYRTKUDLW-UHFFFAOYSA-N -1 3 307.353 3.133 50 0 DGAAHM CN(C)[C@H](CNC(=O)c1ccccc1[O-])c1ccccc1Cl ZINC000036700566 431840399 /nfs/dbraw/zinc/84/03/99/431840399.db2.gz IHUWUPBHOQXJMM-OAHLLOKOSA-N -1 3 318.804 3.078 50 0 DGAAHM O=C([O-])CN(Cc1ccccc1Br)C1CCCC1 ZINC000037596939 431848832 /nfs/dbraw/zinc/84/88/32/431848832.db2.gz LRNCZEKDMREIIA-UHFFFAOYSA-N -1 3 312.207 3.278 50 0 DGAAHM O=c1cc(CSc2nc3cc(Cl)ccc3o2)occ1[O-] ZINC000084459318 431825073 /nfs/dbraw/zinc/82/50/73/431825073.db2.gz DAEIMQOOKYZCGQ-UHFFFAOYSA-N -1 3 309.730 3.432 50 0 DGAAHM O=C(Cc1ccc([O-])cc1Cl)N1CCC[C@@H]1c1ccncc1 ZINC000089769904 431878745 /nfs/dbraw/zinc/87/87/45/431878745.db2.gz UKLFUGCXEAPVJE-MRXNPFEDSA-N -1 3 316.788 3.347 50 0 DGAAHM Cc1cc(=O)[n-]c(-c2cccc(NC(=O)[C@@H]3CC=CCC3)c2)n1 ZINC000047317674 431907556 /nfs/dbraw/zinc/90/75/56/431907556.db2.gz YYGOCRXPNXFXDI-CYBMUJFWSA-N -1 3 309.369 3.040 50 0 DGAAHM C[C@H]1CCCCN1c1ccc(Cl)cc1NC(=O)c1nc[n-]n1 ZINC000055244448 431978538 /nfs/dbraw/zinc/97/85/38/431978538.db2.gz HMGLTXZMFOZTJD-JTQLQIEISA-N -1 3 319.796 3.089 50 0 DGAAHM O=C(CSCc1cccnc1)Nc1cc(Cl)ccc1[O-] ZINC000048919220 431933662 /nfs/dbraw/zinc/93/36/62/431933662.db2.gz JBRLSOQPOPUIDA-UHFFFAOYSA-N -1 3 308.790 3.313 50 0 DGAAHM COC[C@@H](C)n1cc(C(=O)Nc2cc(Cl)ccc2[O-])c(C)n1 ZINC000096002460 431933651 /nfs/dbraw/zinc/93/36/51/431933651.db2.gz KYBBZRYNNNUHEH-SECBINFHSA-N -1 3 323.780 3.010 50 0 DGAAHM Cc1ccc([C@H](C)N(C)Cc2nc(=O)c3sccc3[n-]2)cc1 ZINC000052907369 431959540 /nfs/dbraw/zinc/95/95/40/431959540.db2.gz CSBODSHHMWKMKB-LBPRGKRZSA-N -1 3 313.426 3.486 50 0 DGAAHM Cc1cccc(C(=O)NC2CCN(c3ccccc3)CC2)c1[O-] ZINC000097152478 431963360 /nfs/dbraw/zinc/96/33/60/431963360.db2.gz RNPSYROCOSRXEQ-UHFFFAOYSA-N -1 3 310.397 3.099 50 0 DGAAHM Cc1cc(C)c(CNC(=O)c2cc(=O)c3ccccc3[n-]2)c(C)c1 ZINC000053456764 431963373 /nfs/dbraw/zinc/96/33/73/431963373.db2.gz BOYVNLYFELJMLE-UHFFFAOYSA-N -1 3 320.392 3.383 50 0 DGAAHM Cc1ccc(CN(CCCO)Cc2ccccc2C(=O)[O-])s1 ZINC000055383099 431981536 /nfs/dbraw/zinc/98/15/36/431981536.db2.gz NXTVQPMYQGQOTR-UHFFFAOYSA-N -1 3 319.426 3.139 50 0 DGAAHM CC(C)Cc1ccc(C(=O)C2CCN(CCC(=O)[O-])CC2)cc1 ZINC000252507923 432380879 /nfs/dbraw/zinc/38/08/79/432380879.db2.gz WXEHKKUQZASBBS-UHFFFAOYSA-N -1 3 317.429 3.255 50 0 DGAAHM CC(C)n1cc(C(=O)Nc2ccc(Br)cc2[O-])cn1 ZINC000225533947 432693899 /nfs/dbraw/zinc/69/38/99/432693899.db2.gz AHZUWUCKPYLRMN-UHFFFAOYSA-N -1 3 324.178 3.184 50 0 DGAAHM Cc1cccc(C(=O)NCCCOc2ccc(F)cc2)c1[O-] ZINC000303018152 433914010 /nfs/dbraw/zinc/91/40/10/433914010.db2.gz SRTURMCZCSKLNO-UHFFFAOYSA-N -1 3 303.333 3.039 50 0 DGAAHM O=C([O-])[C@@H]1C[C@H]2CCCC[C@@H]2N1Cc1cc(-c2ccco2)on1 ZINC000294310654 434079293 /nfs/dbraw/zinc/07/92/93/434079293.db2.gz YETSJKINXLABNO-XBFCOCLRSA-N -1 3 316.357 3.152 50 0 DGAAHM O=C([O-])[C@@H]1C[C@@H]2CCCC[C@@H]2N1Cc1cc(-c2ccco2)on1 ZINC000294310649 434080104 /nfs/dbraw/zinc/08/01/04/434080104.db2.gz YETSJKINXLABNO-UBHSHLNASA-N -1 3 316.357 3.152 50 0 DGAAHM Cc1sc2[n-]c(-c3cnn(C)c3)nc(=O)c2c1-c1ccccc1 ZINC000054709744 294079288 /nfs/dbraw/zinc/07/92/88/294079288.db2.gz MSBSIADLSBWPSP-UHFFFAOYSA-N -1 3 322.393 3.361 50 0 DGAAHM O=C(Nc1cccc(N2CCCC2)c1)c1cc(C(F)F)[n-]n1 ZINC000585135388 435292934 /nfs/dbraw/zinc/29/29/34/435292934.db2.gz GWBBXQOTWFXWMX-UHFFFAOYSA-N -1 3 306.316 3.200 50 0 DGAAHM CCCc1ccc(S(=O)(=O)[N-]c2ccc(OC)cc2)cc1 ZINC000007053438 331500758 /nfs/dbraw/zinc/50/07/58/331500758.db2.gz AFINQWKWOHMIMZ-UHFFFAOYSA-N -1 3 305.399 3.449 50 0 DGAAHM Cc1nc(CN2C[C@@H](c3ccccc3C)[C@H](C(=O)[O-])C2)cs1 ZINC000091269792 526872780 /nfs/dbraw/zinc/87/27/80/526872780.db2.gz SKTATEMDTSGYGC-JKSUJKDBSA-N -1 3 316.426 3.060 50 0 DGAAHM O=C([O-])[C@H]1Cc2ccccc2CN1C/C=C/c1ccc(F)cc1 ZINC000215139525 546262010 /nfs/dbraw/zinc/26/20/10/546262010.db2.gz XKRNDFSBJZGRHA-OAJJDEHYSA-N -1 3 311.356 3.350 50 0 DGAAHM CC(C)Oc1ccc(/C=C2/C(=O)[N-]C(=O)c3ccccc32)cc1 ZINC000040139817 661831473 /nfs/dbraw/zinc/83/14/73/661831473.db2.gz VQNAJAJIULMMKA-GZTJUZNOSA-N -1 3 307.349 3.284 50 0 DGAAHM CCCc1ccc(S(=O)(=O)[N-]c2c(F)cccc2CO)cc1 ZINC000089960460 185271917 /nfs/dbraw/zinc/27/19/17/185271917.db2.gz HKUGEYZFXDRUKL-UHFFFAOYSA-N -1 3 323.389 3.071 50 0 DGAAHM CC(C)C[C@H](C(=O)Nc1nnc(-c2ccco2)[n-]1)n1cccc1 ZINC000253410181 186308948 /nfs/dbraw/zinc/30/89/48/186308948.db2.gz MXQVHZLBYYHBIC-GFCCVEGCSA-N -1 3 313.361 3.092 50 0 DGAAHM CC(C)C[C@H](C(=O)Nc1nc(-c2ccco2)n[n-]1)n1cccc1 ZINC000253410181 186308949 /nfs/dbraw/zinc/30/89/49/186308949.db2.gz MXQVHZLBYYHBIC-GFCCVEGCSA-N -1 3 313.361 3.092 50 0 DGAAHM CC(C)C[C@H](C(=O)Nc1n[n-]c(-c2ccco2)n1)n1cccc1 ZINC000253410181 186308951 /nfs/dbraw/zinc/30/89/51/186308951.db2.gz MXQVHZLBYYHBIC-GFCCVEGCSA-N -1 3 313.361 3.092 50 0 DGAAHM CC(C)=CCN1CCC(Oc2ccc(C)cc2)(C(=O)[O-])CC1 ZINC000072410206 191154552 /nfs/dbraw/zinc/15/45/52/191154552.db2.gz BIRPYVDFSRBYDK-UHFFFAOYSA-N -1 3 303.402 3.259 50 0 DGAAHM CCc1ocnc1C(=O)Nc1cc(C(F)(F)F)ccc1[O-] ZINC000081458270 192270532 /nfs/dbraw/zinc/27/05/32/192270532.db2.gz FLFYGHCBZMAIBJ-UHFFFAOYSA-N -1 3 300.236 3.214 50 0 DGAAHM O=C(CSc1n[n-]c(-c2cccs2)n1)Nc1ccccc1 ZINC000006529867 181350869 /nfs/dbraw/zinc/35/08/69/181350869.db2.gz JSLNNBMNZZYKRR-UHFFFAOYSA-N -1 3 316.411 3.264 50 0 DGAAHM COc1ccc(S(=O)(=O)[N-]c2ccc(OC(C)C)cc2)cc1 ZINC000006703586 181374145 /nfs/dbraw/zinc/37/41/45/181374145.db2.gz KHSPHPOXRMTVRY-UHFFFAOYSA-N -1 3 321.398 3.283 50 0 DGAAHM O=C(CSc1nc2ccccc2o1)Nc1ccccc1[O-] ZINC000006703034 181374333 /nfs/dbraw/zinc/37/43/33/181374333.db2.gz FPLVAUKUOMPUKU-UHFFFAOYSA-N -1 3 300.339 3.264 50 0 DGAAHM CC[C@H](C)[N-]S(=O)(=O)c1cc(Cl)c(OC)cc1Cl ZINC000006746328 181381650 /nfs/dbraw/zinc/38/16/50/181381650.db2.gz BCZMKMLCOZOELX-ZETCQYMHSA-N -1 3 312.218 3.079 50 0 DGAAHM COc1cccc(CNCc2c3ccccc3n(C)c2C(=O)[O-])c1 ZINC000006803297 181391106 /nfs/dbraw/zinc/39/11/06/181391106.db2.gz SUWLNTIFUSGUEU-UHFFFAOYSA-N -1 3 324.380 3.175 50 0 DGAAHM CCOC[C@@H]1CCN(Cc2cccc([O-])c2Br)C1 ZINC000459334025 243337787 /nfs/dbraw/zinc/33/77/87/243337787.db2.gz CTAWIMYHCCJNNT-LLVKDONJSA-N -1 3 314.223 3.013 50 0 DGAAHM Cc1cc(C(=O)Nc2cc(Br)ccc2[O-])ccc1N ZINC000094573556 193381739 /nfs/dbraw/zinc/38/17/39/193381739.db2.gz QPFGFUNDNVKGEI-UHFFFAOYSA-N -1 3 321.174 3.298 50 0 DGAAHM CSc1ccccc1[N-]S(=O)(=O)Cc1ccccc1F ZINC000016578411 182049865 /nfs/dbraw/zinc/04/98/65/182049865.db2.gz BSDSMYONCIDGJB-UHFFFAOYSA-N -1 3 311.403 3.490 50 0 DGAAHM Cc1[nH]c(=S)[n-]c(=O)c1Cc1ccc(OCC(C)C)cc1 ZINC000018009486 182089610 /nfs/dbraw/zinc/08/96/10/182089610.db2.gz LXIGGPVNBZGRRE-UHFFFAOYSA-N -1 3 304.415 3.367 50 0 DGAAHM COc1ccc(C(=O)N[C@H](C)c2ccc(F)cc2F)c([O-])c1 ZINC000018014573 182089645 /nfs/dbraw/zinc/08/96/45/182089645.db2.gz CKNZXFTYQUFNJA-SECBINFHSA-N -1 3 307.296 3.170 50 0 DGAAHM Cc1ccc([O-])c(C(=O)NCCSCc2cccs2)c1 ZINC000024640682 182386190 /nfs/dbraw/zinc/38/61/90/182386190.db2.gz XQECKIHBZLUHAM-UHFFFAOYSA-N -1 3 307.440 3.425 50 0 DGAAHM O=C(c1cc(-c2ccco2)on1)N1CCCc2cccc([O-])c21 ZINC000097233733 284603735 /nfs/dbraw/zinc/60/37/35/284603735.db2.gz XPXFVDNOFFQSTP-UHFFFAOYSA-N -1 3 310.309 3.233 50 0 DGAAHM O=C(c1cc(=O)c2ccccc2[n-]1)N1CCC[C@H]1C1CCCC1 ZINC000056133868 184005642 /nfs/dbraw/zinc/00/56/42/184005642.db2.gz RIGGMIBQXVNYHP-KRWDZBQOSA-N -1 3 310.397 3.323 50 0 DGAAHM Cc1c([O-])ccc2c(CN3CCC[C@@H]3c3ccc[nH]3)cc(=O)oc12 ZINC000058355599 184107536 /nfs/dbraw/zinc/10/75/36/184107536.db2.gz WKVHZWCVUPTXED-MRXNPFEDSA-N -1 3 324.380 3.472 50 0 DGAAHM FC(F)(F)c1ccnc([N-]c2ccn(-c3ccccc3)n2)n1 ZINC000058324957 184105235 /nfs/dbraw/zinc/10/52/35/184105235.db2.gz SUOWTLSCADDQDH-UHFFFAOYSA-N -1 3 305.263 3.425 50 0 DGAAHM COc1cc(-c2nccn2C[C@@H]2CCCO2)cc(Cl)c1[O-] ZINC000065430984 184343992 /nfs/dbraw/zinc/34/39/92/184343992.db2.gz ROUUJGGXQHLSSI-NSHDSACASA-N -1 3 308.765 3.097 50 0 DGAAHM O=c1[n-]n(C2CCCC2)c2c1[C@H](c1ccc(F)cc1)CC(=O)N2 ZINC000072115953 296344546 /nfs/dbraw/zinc/34/45/46/296344546.db2.gz HHTZCMSZPRQADE-ZDUSSCGKSA-N -1 3 315.348 3.317 50 0 DGAAHM [O-]c1ccc(Cl)cc1-c1nc2cc3c(cc2[nH]1)OCCO3 ZINC000037311603 285384842 /nfs/dbraw/zinc/38/48/42/285384842.db2.gz WALGLRWZLPYTMK-UHFFFAOYSA-N -1 3 302.717 3.360 50 0 DGAAHM Cc1cccc(-c2nc3ccc([N-]S(C)(=O)=O)cc3o2)c1 ZINC000071558063 400369808 /nfs/dbraw/zinc/36/98/08/400369808.db2.gz CBDXXPMRWOTRSW-UHFFFAOYSA-N -1 3 302.355 3.175 50 0 DGAAHM Cc1ccc(/C=C/S(=O)(=O)[N-]c2cc(C)ccc2O)cc1 ZINC000075106839 400560033 /nfs/dbraw/zinc/56/00/33/400560033.db2.gz QQURKSLGNAQTKJ-MDZDMXLPSA-N -1 3 303.383 3.422 50 0 DGAAHM CN(C(=O)c1cc(-c2ccco2)[n-]n1)c1ccc(F)c(F)c1 ZINC000065846596 401281608 /nfs/dbraw/zinc/28/16/08/401281608.db2.gz WWWMCCZKWPFPFF-UHFFFAOYSA-N -1 3 303.268 3.225 50 0 DGAAHM CN(C(=O)c1cc(-c2ccco2)n[n-]1)c1ccc(F)c(F)c1 ZINC000065846596 401281613 /nfs/dbraw/zinc/28/16/13/401281613.db2.gz WWWMCCZKWPFPFF-UHFFFAOYSA-N -1 3 303.268 3.225 50 0 DGAAHM CCC1=C[C@]([O-])(C(F)(F)F)N(C(=O)c2ccc(Cl)cc2)N1 ZINC000000108284 431124266 /nfs/dbraw/zinc/12/42/66/431124266.db2.gz JYXPSNGLMSHPEJ-LBPRGKRZSA-N -1 3 320.698 3.203 50 0 DGAAHM CCN(CC)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1 ZINC000000174956 431138908 /nfs/dbraw/zinc/13/89/08/431138908.db2.gz WBHFUXWMLUDIIZ-UHFFFAOYSA-N -1 3 304.415 3.334 50 0 DGAAHM CSc1cccc(NC(=O)C(=S)[N-]Cc2ccccc2)c1 ZINC000000172879 431139051 /nfs/dbraw/zinc/13/90/51/431139051.db2.gz CFMYBWSDWZLPDA-UHFFFAOYSA-N -1 3 316.451 3.464 50 0 DGAAHM COc1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1Cl ZINC000000378894 431173868 /nfs/dbraw/zinc/17/38/68/431173868.db2.gz JEWYWDJCBBWUOP-UHFFFAOYSA-N -1 3 315.753 3.289 50 0 DGAAHM Cc1cccc(C(=O)NC(=S)Nc2ccc(C)cc2[O-])c1 ZINC000000456805 431185582 /nfs/dbraw/zinc/18/55/82/431185582.db2.gz WETJGQSWEWOSKI-UHFFFAOYSA-N -1 3 300.383 3.136 50 0 DGAAHM O=C(NC(=S)Nc1ccccc1[O-])c1ccccc1Cl ZINC000000456824 431185978 /nfs/dbraw/zinc/18/59/78/431185978.db2.gz UBHWERFNYHOEMJ-UHFFFAOYSA-N -1 3 306.774 3.172 50 0 DGAAHM CCOc1ccc([N-]S(=O)(=O)c2ccc(OC)c(C)c2)cc1 ZINC000000470332 431188884 /nfs/dbraw/zinc/18/88/84/431188884.db2.gz YTGSMJOYEXDABL-UHFFFAOYSA-N -1 3 321.398 3.203 50 0 DGAAHM COc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2F)cc1 ZINC000000475048 431191643 /nfs/dbraw/zinc/19/16/43/431191643.db2.gz GQEMFWUPXYIWJD-UHFFFAOYSA-N -1 3 315.753 3.289 50 0 DGAAHM Cc1noc(C)c1C(=O)[N-]c1nnc(CC2CCCC2)s1 ZINC000000204440 431145506 /nfs/dbraw/zinc/14/55/06/431145506.db2.gz VPQALMOBWANYJS-UHFFFAOYSA-N -1 3 306.391 3.128 50 0 DGAAHM [O-]c1ccccc1C(=S)N1CCN(c2ccc(F)cc2)CC1 ZINC000000620025 431207318 /nfs/dbraw/zinc/20/73/18/431207318.db2.gz VKFJMIRGTPPHEN-UHFFFAOYSA-N -1 3 316.401 3.029 50 0 DGAAHM O=C(OCc1cc(Cl)c2c(c1)OCCO2)c1ccc([O-])cc1 ZINC000069652758 431208427 /nfs/dbraw/zinc/20/84/27/431208427.db2.gz BRQJXSUUWRMBEL-UHFFFAOYSA-N -1 3 320.728 3.174 50 0 DGAAHM COC(=O)c1scc(C)c1[N-]C(=O)c1c(F)cccc1F ZINC000001026422 431213495 /nfs/dbraw/zinc/21/34/95/431213495.db2.gz STXVPTHNOTWGEN-UHFFFAOYSA-N -1 3 311.309 3.374 50 0 DGAAHM O=C([N-]c1nnc(COc2ccc(F)cc2)s1)c1ccco1 ZINC000001270925 431217116 /nfs/dbraw/zinc/21/71/16/431217116.db2.gz PUSVAWHJTYMVBR-UHFFFAOYSA-N -1 3 319.317 3.102 50 0 DGAAHM O=C1c2ccccc2[C@]2(Br)C(=O)c3ccccc3C12 ZINC000001618051 431233399 /nfs/dbraw/zinc/23/33/99/431233399.db2.gz ZUDDQEGWGGRBFB-XJKSGUPXSA-N -1 3 313.150 3.453 50 0 DGAAHM O=C1c2ccccc2C2=C([O-])c3ccccc3[C@]12Br ZINC000001618051 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3.181 50 0 DGAAHM CCc1cc2c(CN3CCCC[C@@H]3C)cc(=O)oc2cc1[O-] ZINC000006610449 181360922 /nfs/dbraw/zinc/36/09/22/181360922.db2.gz NYQUFHHQFHQQFY-LBPRGKRZSA-N -1 3 301.386 3.435 50 0 DGAAHM CCc1ccc(CN2C[C@@H](c3cccc(F)c3)[C@H](C(=O)[O-])C2)o1 ZINC000091943412 193129972 /nfs/dbraw/zinc/12/99/72/193129972.db2.gz VEGOXKIKKWYMQA-DLBZAZTESA-N -1 3 317.360 3.281 50 0 DGAAHM Cc1cc(C(=O)N2CC(Oc3c(C)cccc3C)C2)ccc1[O-] ZINC000095367172 193433571 /nfs/dbraw/zinc/43/35/71/193433571.db2.gz BAQRDKGUQINDIX-UHFFFAOYSA-N -1 3 311.381 3.221 50 0 DGAAHM O=C(COCc1nc2ccccc2s1)Nc1ccccc1[O-] ZINC000016483082 182046741 /nfs/dbraw/zinc/04/67/41/182046741.db2.gz QYLUXPFWHGQGEC-UHFFFAOYSA-N -1 3 314.366 3.157 50 0 DGAAHM O=S(=O)(Cc1ccc(Cl)cc1Cl)[N-]Cc1ccco1 ZINC000016579192 182050166 /nfs/dbraw/zinc/05/01/66/182050166.db2.gz UNORJCMKLJFDGW-UHFFFAOYSA-N -1 3 320.197 3.206 50 0 DGAAHM O=C(Nc1cccc(Cl)c1)c1c(O)nc2ccccc2c1[O-] ZINC000018122634 182093764 /nfs/dbraw/zinc/09/37/64/182093764.db2.gz 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Cc1ccccc1N1CCN(C(=S)c2ccc([O-])cc2)CC1 ZINC000000307107 431161330 /nfs/dbraw/zinc/16/13/30/431161330.db2.gz ZDBUSEVZJYBMIZ-UHFFFAOYSA-N -1 3 312.438 3.198 50 0 DGAAHM [O-]c1ccc(C(=S)N2CCN(c3ccccc3F)CC2)cc1 ZINC000000526869 431195544 /nfs/dbraw/zinc/19/55/44/431195544.db2.gz ZESBWULWAUQUFI-UHFFFAOYSA-N -1 3 316.401 3.029 50 0 DGAAHM [O-]c1ccccc1C(=S)N1CCN(c2ccccc2F)CC1 ZINC000000530097 431196885 /nfs/dbraw/zinc/19/68/85/431196885.db2.gz DNNJFUQRWZCEQW-UHFFFAOYSA-N -1 3 316.401 3.029 50 0 DGAAHM CC(C)CC1=C[C@@]([O-])(C(F)(F)F)N(C(=O)OC(C)(C)C)N1 ZINC000000270169 431155876 /nfs/dbraw/zinc/15/58/76/431155876.db2.gz MCIOVEGBMDPCAW-GFCCVEGCSA-N -1 3 310.316 3.280 50 0 DGAAHM COc1ccc(Br)cc1C(=O)Nc1ccccc1[O-] ZINC000001217720 431218013 /nfs/dbraw/zinc/21/80/13/431218013.db2.gz ODABPNHBBVHCIF-UHFFFAOYSA-N -1 3 322.158 3.416 50 0 DGAAHM CC(C)Cc1nc2oc3c([n-]cnc3=NN)c2c2c1CCCC2 ZINC000002210723 431249775 /nfs/dbraw/zinc/24/97/75/431249775.db2.gz QHFOROYJDVLNID-UHFFFAOYSA-N -1 3 311.389 3.134 50 0 DGAAHM CCn1c(N)c(-c2nc3ccccc3[n-]2)c(=O)c2ccccc21 ZINC000005020367 431304008 /nfs/dbraw/zinc/30/40/08/431304008.db2.gz GMQPNNZLOSEVHK-UHFFFAOYSA-N -1 3 304.353 3.147 50 0 DGAAHM O=C([N-]c1c(F)c(F)cc(F)c1F)c1ccnn1C(F)F ZINC000002793304 431269184 /nfs/dbraw/zinc/26/91/84/431269184.db2.gz CUJPCWNBOADKQZ-UHFFFAOYSA-N -1 3 309.169 3.087 50 0 DGAAHM Cc1cc(N2CCCC2)nc2sc3c([n-]cnc3=S)c21 ZINC000071283653 431274500 /nfs/dbraw/zinc/27/45/00/431274500.db2.gz SXEGPQYPRNRFGW-UHFFFAOYSA-N -1 3 302.428 3.437 50 0 DGAAHM Cc1ccccc1OCC(=O)[N-]c1onc2c1C[C@H](C)CC2 ZINC000009135225 431423377 /nfs/dbraw/zinc/42/33/77/431423377.db2.gz PSYWBPZRKBUMPH-LLVKDONJSA-N -1 3 300.358 3.125 50 0 DGAAHM CCn1c(SCc2ccc(Cl)cc2)nc2c1nc[n-]c2=O ZINC000075343509 431471040 /nfs/dbraw/zinc/47/10/40/431471040.db2.gz MRMPYCHRTLPQGC-UHFFFAOYSA-N -1 3 320.805 3.085 50 0 DGAAHM Cc1ccc(OCC(=O)[N-]c2onc3c2C[C@H](C)CC3)cc1 ZINC000009418843 431433017 /nfs/dbraw/zinc/43/30/17/431433017.db2.gz VBLMBKUJMSSVPR-GFCCVEGCSA-N -1 3 300.358 3.125 50 0 DGAAHM Cc1cccc(OCC(=O)[N-]c2onc3c2C[C@@H](C)CC3)c1 ZINC000011915420 431487513 /nfs/dbraw/zinc/48/75/13/431487513.db2.gz AUKQGOZMABDOPV-LBPRGKRZSA-N -1 3 300.358 3.125 50 0 DGAAHM CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1ccccc1[O-] ZINC000012885068 431532047 /nfs/dbraw/zinc/53/20/47/431532047.db2.gz UVAMURMYEINSMQ-KRWDZBQOSA-N -1 3 322.364 3.295 50 0 DGAAHM FC(F)(F)c1nnc(Sc2ccc(C(F)(F)F)cn2)[n-]1 ZINC000013657202 431565050 /nfs/dbraw/zinc/56/50/50/431565050.db2.gz KBAJBABISRBPCN-UHFFFAOYSA-N -1 3 314.214 3.389 50 0 DGAAHM FC(F)(F)c1n[n-]c(Sc2ccc(C(F)(F)F)cn2)n1 ZINC000013657202 431565057 /nfs/dbraw/zinc/56/50/57/431565057.db2.gz KBAJBABISRBPCN-UHFFFAOYSA-N -1 3 314.214 3.389 50 0 DGAAHM O=c1[n-]cnc2oc(-c3sc4ccccc4c3Cl)nc21 ZINC000012395127 280388094 /nfs/dbraw/zinc/38/80/94/280388094.db2.gz PEDHHUOPEQOTCY-UHFFFAOYSA-N -1 3 303.730 3.446 50 0 DGAAHM O=S(=O)([N-][C@H]1CCC[C@H](C(F)(F)F)C1)c1cccs1 ZINC000025375049 431654476 /nfs/dbraw/zinc/65/44/76/431654476.db2.gz 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/nfs/dbraw/zinc/96/60/15/431966015.db2.gz CEOIMRJEXQOOBK-UHFFFAOYSA-N -1 3 308.725 3.131 50 0 DGAAHM Cc1sc2[n-]c(COCc3ccccc3)nc(=O)c2c1C ZINC000057771524 431993558 /nfs/dbraw/zinc/99/35/58/431993558.db2.gz PBWJNARIDZQSII-UHFFFAOYSA-N -1 3 300.383 3.318 50 0 DGAAHM CC(C)n1[n-]ccc1=NC(=O)Nc1cccc2ccc(O)cc21 ZINC000254822380 432405360 /nfs/dbraw/zinc/40/53/60/432405360.db2.gz NEIGWZRMGCXRSM-UHFFFAOYSA-N -1 3 310.357 3.389 50 0 DGAAHM O=C([O-])[C@H]1CCCN(Cc2ccc(Cl)c3cccnc23)C1 ZINC000154710261 432516318 /nfs/dbraw/zinc/51/63/18/432516318.db2.gz OLCNQFPCKAZMCU-LBPRGKRZSA-N -1 3 304.777 3.185 50 0 DGAAHM CC(C)c1cc(C(=O)N2C[C@@H](F)C[C@H]2CO)c([O-])c(C(C)C)c1 ZINC000330582957 432918521 /nfs/dbraw/zinc/91/85/21/432918521.db2.gz LMLKWSIXKMBIOZ-KBPBESRZSA-N -1 3 323.408 3.184 50 0 DGAAHM Cc1cc(C)c(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)c(C)c1 ZINC000000467632 301200664 /nfs/dbraw/zinc/20/06/64/301200664.db2.gz URJJCPHFGGAHPF-UHFFFAOYSA-N -1 3 319.382 3.141 50 0 DGAAHM O=C(CCSCc1ccccn1)Nc1ccc([O-])cc1F ZINC000097098007 323210118 /nfs/dbraw/zinc/21/01/18/323210118.db2.gz WPRBJRBAIJRMDY-UHFFFAOYSA-N -1 3 306.362 3.188 50 0 DGAAHM C[C@H](C[N-]S(=O)(=O)c1cc(F)cc(F)c1)c1ccccc1 ZINC000010511717 331520735 /nfs/dbraw/zinc/52/07/35/331520735.db2.gz XALULRARDYGNQD-LLVKDONJSA-N -1 3 311.353 3.047 50 0 DGAAHM O=C(Nc1ncccc1[O-])c1cc(-c2ccccc2Cl)on1 ZINC000047932684 545686078 /nfs/dbraw/zinc/68/60/78/545686078.db2.gz VPJIVMMTXHOBOR-UHFFFAOYSA-N -1 3 315.716 3.348 50 0 DGAAHM Cc1cc(C)nc(Cc2nc(=O)c3c(C(C)C)csc3[n-]2)n1 ZINC000084114443 545784826 /nfs/dbraw/zinc/78/48/26/545784826.db2.gz ZOWOLGGZPYVHDC-UHFFFAOYSA-N -1 3 314.414 3.106 50 0 DGAAHM O=C1[N-]C(=O)/C(=C/c2ccc(OC(F)F)cc2)c2ccccc21 ZINC000040009551 661830926 /nfs/dbraw/zinc/83/09/26/661830926.db2.gz RQALLBWAJLBSRM-NTEUORMPSA-N -1 3 315.275 3.099 50 0 DGAAHM Cc1ccc2c(c1)[C@@H]([N-]c1nnc(CN(C)C)o1)CC(C)(C)O2 ZINC001772710461 1176676645 /nfs/dbraw/zinc/67/66/45/1176676645.db2.gz RIQBOHVZPZPARJ-ZDUSSCGKSA-N -1 3 316.405 3.154 50 0 DGAAHM COc1cccc([C@H]2CCN2C(=O)Cc2ccc([O-])c(F)c2)c1 ZINC001772711392 1176678025 /nfs/dbraw/zinc/67/80/25/1176678025.db2.gz TXOCRNNCHVSAHS-MRXNPFEDSA-N -1 3 315.344 3.056 50 0 DGAAHM O=C([O-])[C@@H]1C[C@@H]2C[C@@H](CN(Cc3cccnc3)C2)c2ccccc21 ZINC001529579637 1187567573 /nfs/dbraw/zinc/56/75/73/1187567573.db2.gz CGUOIWJAVHKUCD-TXPKVOOTSA-N -1 3 322.408 3.259 50 0 DGAAHM O=C(CCSCc1ccccn1)Nc1cc(F)ccc1[O-] ZINC000095443646 185367122 /nfs/dbraw/zinc/36/71/22/185367122.db2.gz APPUZDKHYDKNIO-UHFFFAOYSA-N -1 3 306.362 3.188 50 0 DGAAHM O=C(Nc1ccc2c(cnn2C(F)F)c1)c1c([O-])cccc1O ZINC000097032780 185399570 /nfs/dbraw/zinc/39/95/70/185399570.db2.gz WOIGWGRORNRMNI-UHFFFAOYSA-N -1 3 319.267 3.095 50 0 DGAAHM COc1cccc([N-]S(=O)(=O)c2c(C)cc(C)cc2C)c1 ZINC000000271502 180744294 /nfs/dbraw/zinc/74/42/94/180744294.db2.gz MCWPJMNQELOKHN-UHFFFAOYSA-N -1 3 305.399 3.421 50 0 DGAAHM CCOc1ccc(OCCOC(=O)c2ccc([O-])cc2)cc1 ZINC000003316188 181004453 /nfs/dbraw/zinc/00/44/53/181004453.db2.gz IYRYAUZJCREQBJ-UHFFFAOYSA-N -1 3 302.326 3.027 50 0 DGAAHM Nc1cc(S(=O)(=O)[N-]c2ccccc2Cl)ccc1Cl ZINC000003885360 181052259 /nfs/dbraw/zinc/05/22/59/181052259.db2.gz VSCICOOOPVMZCV-UHFFFAOYSA-N -1 3 317.197 3.376 50 0 DGAAHM COc1cc(C(=O)NC2(Cc3ccc(C)cc3)CC2)ccc1[O-] ZINC000067789303 432040501 /nfs/dbraw/zinc/04/05/01/432040501.db2.gz UHGDIEXXVKEXTL-UHFFFAOYSA-N -1 3 311.381 3.214 50 0 DGAAHM COc1cccc(SCC(=O)Nc2c(C)cccc2[O-])c1 ZINC000179562989 432062836 /nfs/dbraw/zinc/06/28/36/432062836.db2.gz CLIYDGOIKXIMQW-UHFFFAOYSA-N -1 3 303.383 3.440 50 0 DGAAHM O=S(=O)([N-]c1cc(F)ccc1F)c1ccc(Cl)cc1 ZINC000006601909 181360081 /nfs/dbraw/zinc/36/00/81/181360081.db2.gz XNVSMXIZNGAENB-UHFFFAOYSA-N -1 3 303.717 3.419 50 0 DGAAHM COc1ccc(S(=O)(=O)[N-]c2ccc(C)cc2C)cc1F ZINC000006706853 181374815 /nfs/dbraw/zinc/37/48/15/181374815.db2.gz KZYWIQSDPADXEF-UHFFFAOYSA-N -1 3 309.362 3.252 50 0 DGAAHM O=C([O-])[C@@H]1CN(Cc2ccc(F)c(F)c2)C[C@H]1c1ccccc1 ZINC000091551500 193072366 /nfs/dbraw/zinc/07/23/66/193072366.db2.gz 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/nfs/dbraw/zinc/18/85/70/183188570.db2.gz ZPNABVWFCXRYNU-UHFFFAOYSA-N -1 3 310.147 3.020 50 0 DGAAHM O=C(c1cc(=O)c2ccccc2[n-]1)N1CCC[C@@H]1C1CCCC1 ZINC000056133867 184005758 /nfs/dbraw/zinc/00/57/58/184005758.db2.gz RIGGMIBQXVNYHP-QGZVFWFLSA-N -1 3 310.397 3.323 50 0 DGAAHM CCc1c(C)sc2[n-]c(-c3cc(OC)ns3)nc(=O)c12 ZINC000585137229 400127099 /nfs/dbraw/zinc/12/70/99/400127099.db2.gz NGUIDKJNRMLUKD-UHFFFAOYSA-N -1 3 307.400 3.400 50 0 DGAAHM O=C(Nc1ccc(Cl)cc1)c1c(O)nc2ccccc2c1[O-] ZINC000000163505 431136675 /nfs/dbraw/zinc/13/66/75/431136675.db2.gz QYRHECOHZRQVCI-UHFFFAOYSA-N -1 3 314.728 3.139 50 0 DGAAHM COc1ccc(S(=O)(=O)[N-]c2cc(C)ccc2C)cc1C ZINC000000469768 431188135 /nfs/dbraw/zinc/18/81/35/431188135.db2.gz FBMBPYKUZDUEPT-UHFFFAOYSA-N -1 3 305.399 3.421 50 0 DGAAHM COc1ccc(C(=O)c2c[nH]nc2-c2cc(C)ccc2[O-])cc1 ZINC000000510454 431193158 /nfs/dbraw/zinc/19/31/58/431193158.db2.gz QVWZXAOOBBOTKU-UHFFFAOYSA-N -1 3 308.337 3.330 50 0 DGAAHM O=C1c2ccccc2[C@]2(Br)C(=O)c3ccccc3C12 ZINC000001618049 431231782 /nfs/dbraw/zinc/23/17/82/431231782.db2.gz ZUDDQEGWGGRBFB-CZUORRHYSA-N -1 3 313.150 3.453 50 0 DGAAHM O=C1c2ccccc2C2=C([O-])c3ccccc3[C@]12Br ZINC000001618049 431231785 /nfs/dbraw/zinc/23/17/85/431231785.db2.gz ZUDDQEGWGGRBFB-CZUORRHYSA-N -1 3 313.150 3.453 50 0 DGAAHM Cc1cc(C)c2c(N)c(C(=O)Nc3ccccc3[O-])sc2n1 ZINC000001917316 431242005 /nfs/dbraw/zinc/24/20/05/431242005.db2.gz NYPRBKMTDAMBMZ-UHFFFAOYSA-N -1 3 313.382 3.453 50 0 DGAAHM CC(C)n1[n-]c(=O)c2c1NC(=O)C[C@@H]2c1ccccc1Cl ZINC000072140645 431332156 /nfs/dbraw/zinc/33/21/56/431332156.db2.gz XCDATJVSAZDLMZ-SNVBAGLBSA-N -1 3 305.765 3.297 50 0 DGAAHM COc1ccc2nc(SCC(=O)c3ccc([O-])cc3)[nH]c2c1 ZINC000007097069 431334074 /nfs/dbraw/zinc/33/40/74/431334074.db2.gz MWZUBXFMONEMLK-UHFFFAOYSA-N -1 3 314.366 3.252 50 0 DGAAHM O=C(OCc1ccccc1Br)c1ccc([O-])cc1O ZINC000007255331 431338057 /nfs/dbraw/zinc/33/80/57/431338057.db2.gz OYVZZEXZZADYRG-UHFFFAOYSA-N -1 3 323.142 3.217 50 0 DGAAHM CCOC([O-])=NC(=O)CNc1ccccc1Oc1ccccc1 ZINC000009155678 431424896 /nfs/dbraw/zinc/42/48/96/431424896.db2.gz WJUYATAXSHBTIW-UHFFFAOYSA-N -1 3 314.341 3.164 50 0 DGAAHM CCOC(=O)[N-]C(=O)CNc1ccccc1Oc1ccccc1 ZINC000009155678 431424905 /nfs/dbraw/zinc/42/49/05/431424905.db2.gz WJUYATAXSHBTIW-UHFFFAOYSA-N -1 3 314.341 3.164 50 0 DGAAHM Cc1noc(C)c1S(=O)(=O)[N-][C@@H](CC(C)C)c1ccccc1 ZINC000008516979 431398312 /nfs/dbraw/zinc/39/83/12/431398312.db2.gz OGVZZOKFRODUHU-HNNXBMFYSA-N -1 3 322.430 3.357 50 0 DGAAHM C[C@H](CCc1ccco1)[N-]S(=O)(=O)c1ccc(Cl)s1 ZINC000008748051 431410380 /nfs/dbraw/zinc/41/03/80/431410380.db2.gz MGPYIAVGLUNFRU-SECBINFHSA-N -1 3 319.835 3.294 50 0 DGAAHM COc1ccc(F)cc1S(=O)(=O)[N-]C1CCCCCCC1 ZINC000010302097 431461870 /nfs/dbraw/zinc/46/18/70/431461870.db2.gz QSVHOERGKXAFRD-UHFFFAOYSA-N -1 3 315.410 3.226 50 0 DGAAHM CCCOc1ccc(Cl)cc1S(=O)(=O)[N-][C@@H](C)CC ZINC000011614061 431478881 /nfs/dbraw/zinc/47/88/81/431478881.db2.gz LENVSGMBVHPXOU-JTQLQIEISA-N -1 3 305.827 3.206 50 0 DGAAHM FC(F)(F)c1cccc(COc2ccc(-c3nnn[n-]3)cc2)c1 ZINC000012428682 431507916 /nfs/dbraw/zinc/50/79/16/431507916.db2.gz CWFQXOWONYNTHJ-UHFFFAOYSA-N -1 3 320.274 3.465 50 0 DGAAHM FC(F)(F)c1cccc(COc2ccc(-c3nn[n-]n3)cc2)c1 ZINC000012428682 431507921 /nfs/dbraw/zinc/50/79/21/431507921.db2.gz CWFQXOWONYNTHJ-UHFFFAOYSA-N -1 3 320.274 3.465 50 0 DGAAHM O=S(=O)([N-]Cc1ccccc1Cl)c1ccc(F)cc1F ZINC000013938285 431573675 /nfs/dbraw/zinc/57/36/75/431573675.db2.gz VXYRADKGYNCQGK-UHFFFAOYSA-N -1 3 317.744 3.097 50 0 DGAAHM Cc1ccccc1N1CCCN(C(=O)c2ccc([O-])cc2)CC1 ZINC000077302878 431580345 /nfs/dbraw/zinc/58/03/45/431580345.db2.gz NGUUNVQCZCGXDT-UHFFFAOYSA-N -1 3 310.397 3.053 50 0 DGAAHM C[C@@H](Sc1ccccc1)C(=O)Nc1nc(-c2ccccc2)n[n-]1 ZINC000025155667 431649075 /nfs/dbraw/zinc/64/90/75/431649075.db2.gz SIEKMMVTGNLKTQ-GFCCVEGCSA-N -1 3 324.409 3.013 50 0 DGAAHM CCOc1ccc([C@H](C)NC(=O)c2ccc(OC)cc2[O-])cc1 ZINC000029773778 431729095 /nfs/dbraw/zinc/72/90/95/431729095.db2.gz XAQDMJCDHNDNKQ-LBPRGKRZSA-N -1 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/nfs/dbraw/zinc/51/37/26/431513726.db2.gz ZLCZYFWFXMDVGT-UHFFFAOYSA-N -1 3 313.382 3.358 50 0 DGAAHM CSc1nc(C)c(CCC(=O)Nc2ccccc2[O-])c(C)n1 ZINC000012928048 431538022 /nfs/dbraw/zinc/53/80/22/431538022.db2.gz JLOIDAYTOROPLX-UHFFFAOYSA-N -1 3 317.414 3.092 50 0 DGAAHM O=S(=O)([N-]C1CCCCCCC1)c1ccc(F)cc1F ZINC000013938499 431573703 /nfs/dbraw/zinc/57/37/03/431573703.db2.gz VQAZSOXPGZBCPU-UHFFFAOYSA-N -1 3 303.374 3.356 50 0 DGAAHM Cc1c2cc(C)ccc2oc1-c1nccn1Cc1cc(=O)[n-]cn1 ZINC000077287718 431580905 /nfs/dbraw/zinc/58/09/05/431580905.db2.gz IACYRZWJBYLZJC-UHFFFAOYSA-N -1 3 320.352 3.045 50 0 DGAAHM O=C([N-]c1nnc(-c2ccccc2)s1)c1n[nH]c2ccccc21 ZINC000023078002 431637650 /nfs/dbraw/zinc/63/76/50/431637650.db2.gz ALRRZPFBQUDUCC-UHFFFAOYSA-N -1 3 321.365 3.334 50 0 DGAAHM Cc1nc(-c2ccc(NC(=O)c3ccc4n[n-]nc4c3)cc2)co1 ZINC000032778170 431791075 /nfs/dbraw/zinc/79/10/75/431791075.db2.gz ZLGMWWDABVZHAF-UHFFFAOYSA-N -1 3 319.324 3.174 50 0 DGAAHM Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)CCC3)c(C)c1O ZINC000047383678 431909269 /nfs/dbraw/zinc/90/92/69/431909269.db2.gz GETBIZRGFLNURR-UHFFFAOYSA-N -1 3 317.410 3.299 50 0 DGAAHM Cc1cc(C[N-]S(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)on1 ZINC000048368425 431924892 /nfs/dbraw/zinc/92/48/92/431924892.db2.gz ZMCVBTMUODVKFA-UHFFFAOYSA-N -1 3 322.430 3.004 50 0 DGAAHM O=C(COc1ccc(C(F)(F)F)cc1)Nc1ccccc1[O-] ZINC000045012292 431880857 /nfs/dbraw/zinc/88/08/57/431880857.db2.gz ZEOPTQURKZRLFT-UHFFFAOYSA-N -1 3 311.259 3.429 50 0 DGAAHM CC(=O)Nc1ccc([O-])c(C(=O)N[C@H](C)c2ccccc2C)c1 ZINC000055106932 431977337 /nfs/dbraw/zinc/97/73/37/431977337.db2.gz MDOGZMLHJZWUSW-GFCCVEGCSA-N -1 3 312.369 3.150 50 0 DGAAHM Cc1ccc([O-])c(CN2CCC([C@H](O)c3ccccc3)CC2)n1 ZINC000095982415 431931813 /nfs/dbraw/zinc/93/18/13/431931813.db2.gz OBQQZIXVGAMXNM-LJQANCHMSA-N -1 3 312.413 3.041 50 0 DGAAHM Cc1nc([C@@H]2CCCN(c3nccc4ccccc43)C2)cc(=O)[n-]1 ZINC000096141803 431939912 /nfs/dbraw/zinc/93/99/12/431939912.db2.gz RJCHAPNXZYQSOS-OAHLLOKOSA-N -1 3 320.396 3.423 50 0 DGAAHM Cc1ccc(OCC(=O)[N-]c2cc(-c3ccccn3)no2)cc1 ZINC000096183980 431941764 /nfs/dbraw/zinc/94/17/64/431941764.db2.gz DYWSQVAIVJFUBY-UHFFFAOYSA-N -1 3 309.325 3.063 50 0 DGAAHM Cc1ccnc(/N=c2\scc(-c3ccc(O)cc3[O-])n2C)c1 ZINC000101716205 431988248 /nfs/dbraw/zinc/98/82/48/431988248.db2.gz YUPWNXFWVKCAPR-VLGSPTGOSA-N -1 3 313.382 3.101 50 0 DGAAHM CCC(N=Nc1ncccn1)c1cc(Br)ccc1[O-] ZINC000254401938 432403316 /nfs/dbraw/zinc/40/33/16/432403316.db2.gz ZOLUPKQUGHTVOK-UHFFFAOYSA-N -1 3 321.178 3.171 50 0 DGAAHM C[C@H](c1n[n-]c(=S)n1-c1ccc(F)cc1)N1CCCCC1 ZINC000019229998 290285532 /nfs/dbraw/zinc/28/55/32/290285532.db2.gz KNOGJOJWLPDNRE-LLVKDONJSA-N -1 3 306.410 3.242 50 0 DGAAHM O=C([O-])CCN1CCC[C@@H](Oc2ccc(Cl)c(Cl)c2)C1 ZINC000238162139 563598319 /nfs/dbraw/zinc/59/83/19/563598319.db2.gz KSEMNTXLFGSUFS-LLVKDONJSA-N -1 3 318.200 3.311 50 0 DGAAHM CCO[C@H](c1noc(-c2cc(OC)c([O-])c(OC)c2)n1)C(C)C ZINC000864096787 621736182 /nfs/dbraw/zinc/73/61/82/621736182.db2.gz HIJFJPUIHNMDHA-AWEZNQCLSA-N -1 3 322.361 3.193 50 0 DGAAHM CC[C@H](OC1CCCCC1)c1nc(-c2cc(=O)[n-]cn2)no1 ZINC000952992926 662210701 /nfs/dbraw/zinc/21/07/01/662210701.db2.gz GELMXAARLORMMV-LBPRGKRZSA-N -1 3 304.350 3.033 50 0 DGAAHM O=S(=O)([N-]c1ccccc1F)c1ccccc1-c1ccno1 ZINC000095468043 185372093 /nfs/dbraw/zinc/37/20/93/185372093.db2.gz CKHPLDMMFZLJKJ-UHFFFAOYSA-N -1 3 318.329 3.282 50 0 DGAAHM CC(C)(C)c1nc(C[N-]c2nnc([C@@H]3CCCO3)o2)cs1 ZINC000181970229 199369115 /nfs/dbraw/zinc/36/91/15/199369115.db2.gz GIXUXDZHAFDBAI-JTQLQIEISA-N -1 3 308.407 3.287 50 0 DGAAHM Cc1cc(C)c(C(=O)COC(=O)c2ccc([O-])cc2O)cc1C ZINC000003531509 181030827 /nfs/dbraw/zinc/03/08/27/181030827.db2.gz CUIFSYXYCLNKKM-UHFFFAOYSA-N -1 3 314.337 3.063 50 0 DGAAHM O=C(NCCc1ccccc1)c1cc(-c2ccccc2[O-])on1 ZINC000003908535 181056772 /nfs/dbraw/zinc/05/67/72/181056772.db2.gz KKOBHKIRIPECIF-UHFFFAOYSA-N -1 3 308.337 3.020 50 0 DGAAHM CC1=C[C@]([O-])(C(F)(F)F)N(C(=O)c2csc(C(C)C)c2)N1 ZINC000004124166 181076746 /nfs/dbraw/zinc/07/67/46/181076746.db2.gz MAEHOQZRTQHSGN-LBPRGKRZSA-N -1 3 320.336 3.344 50 0 DGAAHM O=c1[n-]c(SCc2cccc3ccccc32)nc2[nH]ncc21 ZINC000004249711 181087803 /nfs/dbraw/zinc/08/78/03/181087803.db2.gz DWSQSCPXGGDRTR-UHFFFAOYSA-N -1 3 308.366 3.092 50 0 DGAAHM CCOC(=O)c1c(C)nc(=O)[n-]c1SCc1cccc(F)c1 ZINC000004317553 181097411 /nfs/dbraw/zinc/09/74/11/181097411.db2.gz MCYBGAGQOBIDRP-UHFFFAOYSA-N -1 3 322.361 3.099 50 0 DGAAHM Cc1ccc(S(=O)(=O)[N-]c2ccc(N3CCCC3)cc2)cc1 ZINC000004704289 181139762 /nfs/dbraw/zinc/13/97/62/181139762.db2.gz QEDRAZUSLKLASK-UHFFFAOYSA-N -1 3 316.426 3.396 50 0 DGAAHM CSc1ccc(-c2nc([O-])c3c4ccccc4c(=O)[nH]n23)cc1 ZINC000005264183 181223717 /nfs/dbraw/zinc/22/37/17/181223717.db2.gz PXVJTRYIYWSSIO-UHFFFAOYSA-N -1 3 323.377 3.270 50 0 DGAAHM Cc1ccc(NC(=O)/C=C/c2cnc3ccccc3n2)c([O-])c1 ZINC000006600887 181359474 /nfs/dbraw/zinc/35/94/74/181359474.db2.gz DOXSVSSJUNPZIC-VQHVLOKHSA-N -1 3 305.337 3.296 50 0 DGAAHM CCc1nnc([N-]C(=O)c2cc(F)c(F)cc2Cl)s1 ZINC000015963509 182026614 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184110759 /nfs/dbraw/zinc/11/07/59/184110759.db2.gz LGYPISTWXOFXLC-UHFFFAOYSA-N -1 3 310.357 3.296 50 0 DGAAHM Cc1ccnn1-c1cccc(NC([O-])=NOCc2ccccc2)c1 ZINC000071857056 400372279 /nfs/dbraw/zinc/37/22/79/400372279.db2.gz YFKUAFUZZQSBHG-UHFFFAOYSA-N -1 3 322.368 3.434 50 0 DGAAHM Cc1ccnn1-c1cccc(NC(=O)[N-]OCc2ccccc2)c1 ZINC000071857056 400372283 /nfs/dbraw/zinc/37/22/83/400372283.db2.gz YFKUAFUZZQSBHG-UHFFFAOYSA-N -1 3 322.368 3.434 50 0 DGAAHM Cc1noc(-c2ccc(C(=O)Nc3cc(F)ccc3[O-])cc2)n1 ZINC000075093994 400558605 /nfs/dbraw/zinc/55/86/05/400558605.db2.gz JCDFVTKSBDFTBI-UHFFFAOYSA-N -1 3 313.288 3.142 50 0 DGAAHM Cc1cc([N-]C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCO3)on1 ZINC000170874952 400777278 /nfs/dbraw/zinc/77/72/78/400777278.db2.gz LSMWUPMHHIVIEC-GFCCVEGCSA-N -1 3 315.329 3.081 50 0 DGAAHM Cc1cc([N-]C(=O)N2CCC[C@H]2c2ccc3c(c2)OCO3)on1 ZINC000170874953 400777820 /nfs/dbraw/zinc/77/78/20/400777820.db2.gz LSMWUPMHHIVIEC-LBPRGKRZSA-N -1 3 315.329 3.081 50 0 DGAAHM CCn1[n-]ccc1=NC(=O)C1c2ccccc2Oc2ccccc21 ZINC000606346807 400901277 /nfs/dbraw/zinc/90/12/77/400901277.db2.gz ZIGWKCRFUOUJKT-UHFFFAOYSA-N -1 3 319.364 3.201 50 0 DGAAHM Cc1ccc2c(c1)-c1onc(C(=O)[N-]c3nccs3)c1CO2 ZINC000020509996 292305956 /nfs/dbraw/zinc/30/59/56/292305956.db2.gz XTHQWMPHJFJPRQ-UHFFFAOYSA-N -1 3 313.338 3.251 50 0 DGAAHM CC(C)n1[n-]c(=O)c2c1NC(=O)CS[C@@H]2c1cccs1 ZINC000079479644 276080946 /nfs/dbraw/zinc/08/09/46/276080946.db2.gz JTKAXBWXIXBIEQ-LLVKDONJSA-N -1 3 309.416 3.243 50 0 DGAAHM CC(C)n1[n-]c(=O)c2c1NC(=O)CS[C@@H]2c1ccc(F)cc1 ZINC000017888347 276088338 /nfs/dbraw/zinc/08/83/38/276088338.db2.gz WZEVTVCXIZBPIO-CYBMUJFWSA-N -1 3 321.377 3.083 50 0 DGAAHM Cc1ccc(S(=O)(=O)[N-]c2c(C)cc(C)nc2Cl)cc1 ZINC000000050898 431114877 /nfs/dbraw/zinc/11/48/77/431114877.db2.gz YXBZQVDYGKGULO-UHFFFAOYSA-N -1 3 310.806 3.461 50 0 DGAAHM COc1ccc(S(=O)(=O)[N-]c2c(C)cc(C)cc2C)cc1 ZINC000000184126 431142289 /nfs/dbraw/zinc/14/22/89/431142289.db2.gz FQUAFMNPXPXOJE-UHFFFAOYSA-N -1 3 305.399 3.421 50 0 in-vitro DGAAHM O=C([N-]c1nnc(Cc2ccccc2)s1)c1cccs1 ZINC000000320022 431164409 /nfs/dbraw/zinc/16/44/09/431164409.db2.gz IGBVONNIYTWQQL-UHFFFAOYSA-N -1 3 301.396 3.443 50 0 DGAAHM COc1ccc(S(=O)(=O)[N-]c2cccc(SC)c2)cc1 ZINC000000363436 431171549 /nfs/dbraw/zinc/17/15/49/431171549.db2.gz BHIBISAQWRCMMM-UHFFFAOYSA-N -1 3 309.412 3.218 50 0 DGAAHM COc1ccc([O-])c(-c2n[nH]cc2C(=O)c2cccc(C)c2)c1 ZINC000000459075 431186816 /nfs/dbraw/zinc/18/68/16/431186816.db2.gz ZGWVQOFRBILUFI-UHFFFAOYSA-N -1 3 308.337 3.330 50 0 DGAAHM COc1ccc2ncc(C(=O)c3ccc(C)c(C)c3)c([O-])c2c1 ZINC000000248776 431153971 /nfs/dbraw/zinc/15/39/71/431153971.db2.gz PNHRVDMKIPXFKL-UHFFFAOYSA-N -1 3 307.349 3.385 50 0 DGAAHM O=C1[N-]C(=O)C(=Cc2cccn2-c2ccc(Cl)cc2)S1 ZINC000001178237 431215427 /nfs/dbraw/zinc/21/54/27/431215427.db2.gz AFPLAKPMQNRAGD-XYOKQWHBSA-N -1 3 304.758 3.455 50 0 DGAAHM CCCc1cc(C(=O)Cc2nc3ccccc3n2C)c(O)cc1[O-] ZINC000001508895 431228404 /nfs/dbraw/zinc/22/84/04/431228404.db2.gz 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COc1ccc(S(=O)(=O)[N-]c2ccc3[nH]c(C)cc3c2)cc1 ZINC000001502421 431228259 /nfs/dbraw/zinc/22/82/59/431228259.db2.gz KBEGQASQCWZEBX-UHFFFAOYSA-N -1 3 316.382 3.286 50 0 DGAAHM NN=c1nc(C(F)F)cc(-c2ccc(Br)cc2)[n-]1 ZINC000002554175 431256560 /nfs/dbraw/zinc/25/65/60/431256560.db2.gz GZEURZBMNYKZSF-UHFFFAOYSA-N -1 3 315.121 3.129 50 0 DGAAHM NN=c1nc(-c2ccc(Br)cc2)cc(C(F)F)[n-]1 ZINC000002554175 431256567 /nfs/dbraw/zinc/25/65/67/431256567.db2.gz GZEURZBMNYKZSF-UHFFFAOYSA-N -1 3 315.121 3.129 50 0 DGAAHM CSc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2F)cc1 ZINC000002887142 431275859 /nfs/dbraw/zinc/27/58/59/431275859.db2.gz LWGQJMAFHPOSHM-UHFFFAOYSA-N -1 3 315.366 3.488 50 0 DGAAHM O=C(Nc1cccc([O-])c1)c1ccc(C(=O)c2ccccc2)o1 ZINC000002878838 431276638 /nfs/dbraw/zinc/27/66/38/431276638.db2.gz PSBPKTIQZQMQOP-UHFFFAOYSA-N -1 3 307.305 3.469 50 0 DGAAHM O=S(=O)([N-]Cc1ccccc1)c1ccc(Cl)cc1Cl ZINC000003278551 431290913 /nfs/dbraw/zinc/29/09/13/431290913.db2.gz WTNICJUHOYMCGH-UHFFFAOYSA-N -1 3 316.209 3.472 50 0 DGAAHM CC(C)(C)OC(=O)N1NC2=C(CCCCC2)[C@@]1([O-])C(F)(F)F ZINC000004503226 431300326 /nfs/dbraw/zinc/30/03/26/431300326.db2.gz KPWCHMCWGLGPEW-TVQRCGJNSA-N -1 3 322.327 3.424 50 0 DGAAHM CCCc1cc(C(=O)OCC)c([N-]C(=O)C(F)(F)F)s1 ZINC000002763712 431267069 /nfs/dbraw/zinc/26/70/69/431267069.db2.gz SJODSBGDKOJQCP-UHFFFAOYSA-N -1 3 309.309 3.378 50 0 DGAAHM CCc1cc2c(CSc3nncs3)cc(=O)oc2cc1[O-] ZINC000007194997 431336291 /nfs/dbraw/zinc/33/62/91/431336291.db2.gz SWAHIUIFPXBZMQ-UHFFFAOYSA-N -1 3 320.395 3.205 50 0 DGAAHM CCc1ccc(CN2CC[C@H](Cc3ccc(C(=O)[O-])cc3)C2)nc1 ZINC000072407648 431336375 /nfs/dbraw/zinc/33/63/75/431336375.db2.gz XMUXHTOJHPRYII-QGZVFWFLSA-N -1 3 324.424 3.407 50 0 DGAAHM CSc1nnc([N-]C(=O)c2c(F)cccc2Cl)s1 ZINC000007319472 431340626 /nfs/dbraw/zinc/34/06/26/431340626.db2.gz MOSBVDUDSRYVJR-UHFFFAOYSA-N -1 3 303.771 3.305 50 0 DGAAHM COc1ccc(CCNc2nc(-c3ccccc3)cc(=O)[n-]2)cc1 ZINC000008844095 431415740 /nfs/dbraw/zinc/41/57/40/431415740.db2.gz PSYJRMYDIUCGOB-UHFFFAOYSA-N -1 3 321.380 3.100 50 0 biogenic DGAAHM COc1ccccc1NCc1cc(=O)oc2c(C)c([O-])ccc12 ZINC000008211124 431384542 /nfs/dbraw/zinc/38/45/42/431384542.db2.gz FMWMLMUCOOJHSQ-UHFFFAOYSA-N -1 3 311.337 3.428 50 0 DGAAHM O=C([N-]c1nn2cc(-c3ccccc3)nc2s1)c1ccco1 ZINC000008216378 431387658 /nfs/dbraw/zinc/38/76/58/431387658.db2.gz WYUMBSFLGKMTMP-UHFFFAOYSA-N -1 3 310.338 3.303 50 0 DGAAHM Cc1cccc(NC(=O)c2cc3ccc([O-])cc3o/c2=N\O)c1C ZINC000009553483 431442070 /nfs/dbraw/zinc/44/20/70/431442070.db2.gz JFCZGTRYSJUGDA-ZZEZOPTASA-N -1 3 324.336 3.297 50 0 DGAAHM CCCOc1ccc(Cl)cc1S(=O)(=O)[N-][C@H](C)CC ZINC000011614062 431478401 /nfs/dbraw/zinc/47/84/01/431478401.db2.gz LENVSGMBVHPXOU-SNVBAGLBSA-N -1 3 305.827 3.206 50 0 DGAAHM [O-]c1ccccc1C1N=NC(=S)N1c1cccc2ncccc21 ZINC000009421959 431432660 /nfs/dbraw/zinc/43/26/60/431432660.db2.gz QHLCVVLXLWWHND-UHFFFAOYSA-N -1 3 320.377 3.477 50 0 DGAAHM C[C@H](NC(=O)c1ccc2n[n-]nc2c1)c1ccc2c(c1)CCCC2 ZINC000012579686 431518379 /nfs/dbraw/zinc/51/83/79/431518379.db2.gz MAFORVRRBXIODJ-LBPRGKRZSA-N -1 3 320.396 3.328 50 0 DGAAHM CCc1ccc(OCC(=O)[N-]c2onc3c2C[C@H](C)CC3)cc1 ZINC000011915460 431487170 /nfs/dbraw/zinc/48/71/70/431487170.db2.gz WAQLCHGYXHZPLE-GFCCVEGCSA-N -1 3 314.385 3.379 50 0 DGAAHM Cc1cccc(C(=O)Nc2ccc(Br)cn2)c1[O-] ZINC000012462947 431509695 /nfs/dbraw/zinc/50/96/95/431509695.db2.gz YLXLTRQQADUWTE-UHFFFAOYSA-N -1 3 307.147 3.110 50 0 DGAAHM Cc1nn(CC(C)C)c(C)c1CC(=O)Nc1ccccc1[O-] ZINC000013986532 431572742 /nfs/dbraw/zinc/57/27/42/431572742.db2.gz UBEULVACHWLHEW-UHFFFAOYSA-N -1 3 301.390 3.043 50 0 DGAAHM O=C(Cc1ccc(Br)cc1)Nc1ccccc1[O-] ZINC000014164116 431581959 /nfs/dbraw/zinc/58/19/59/431581959.db2.gz IQRWGLAGZUKCND-UHFFFAOYSA-N -1 3 306.159 3.336 50 0 DGAAHM O=C(COc1ccccc1)[N-]c1cc(-c2ccc(F)cc2)no1 ZINC000027990005 431698077 /nfs/dbraw/zinc/69/80/77/431698077.db2.gz UNBADUSZXBISPG-UHFFFAOYSA-N -1 3 312.300 3.498 50 0 DGAAHM O=C(C[C@@H](O)c1cccc(F)c1)Nc1cc(Cl)ccc1[O-] ZINC000089334854 431863492 /nfs/dbraw/zinc/86/34/92/431863492.db2.gz CZMIBWJVTCGJCO-CQSZACIVSA-N -1 3 309.724 3.247 50 0 DGAAHM Nc1c(-c2cc(Br)ccc2[O-])nc2ccccn12 ZINC000044229690 431871550 /nfs/dbraw/zinc/87/15/50/431871550.db2.gz RZISKWBAFQDDNE-UHFFFAOYSA-N -1 3 304.147 3.052 50 0 DGAAHM Cc1ccc([C@@H](C)[N-]S(=O)(=O)c2ccc(F)c(F)c2F)o1 ZINC000048261710 431921065 /nfs/dbraw/zinc/92/10/65/431921065.db2.gz LHVKMKMLLXMTGR-MRVPVSSYSA-N -1 3 319.304 3.045 50 0 DGAAHM COCCN(Cc1sccc1C)Cc1ccccc1C(=O)[O-] ZINC000055166841 431977518 /nfs/dbraw/zinc/97/75/18/431977518.db2.gz RNTRBYRMQGWHEP-UHFFFAOYSA-N -1 3 319.426 3.403 50 0 DGAAHM Cc1csc(-c2nc3cc(C(F)(F)F)ccc3c(=O)[n-]2)n1 ZINC000095939839 431927051 /nfs/dbraw/zinc/92/70/51/431927051.db2.gz MOLWJDUHUVJSNT-UHFFFAOYSA-N -1 3 311.288 3.374 50 0 DGAAHM C[C@H]([N-]S(=O)(=O)c1c(Cl)cccc1Cl)C1CCC1 ZINC000095975116 431929664 /nfs/dbraw/zinc/92/96/64/431929664.db2.gz VPKSWWMYZNVSGB-QMMMGPOBSA-N -1 3 308.230 3.460 50 0 DGAAHM Cc1cccc([O-])c1NC(=O)c1csc([C@@H]2CCCO2)n1 ZINC000097233797 431966130 /nfs/dbraw/zinc/96/61/30/431966130.db2.gz MHBGJSUQAXMQJL-LBPRGKRZSA-N -1 3 304.371 3.261 50 0 DGAAHM C[C@H]1CCN(C(=O)CCc2nccs2)c2c([O-])cccc21 ZINC000274375162 432658384 /nfs/dbraw/zinc/65/83/84/432658384.db2.gz LMEQAGVJEHWJMK-NSHDSACASA-N -1 3 302.399 3.322 50 0 DGAAHM CN(c1cc(C(=O)Nc2ccccc2[O-])ccn1)C1CCCC1 ZINC000239351872 432814848 /nfs/dbraw/zinc/81/48/48/432814848.db2.gz AAGDTAUNISZRFO-UHFFFAOYSA-N -1 3 311.385 3.418 50 0 DGAAHM CCCOCCNC(=O)c1cccc(-c2ccc(F)cc2[O-])c1 ZINC000299773594 433383203 /nfs/dbraw/zinc/38/32/03/433383203.db2.gz DOJSWFJOHQOLRO-UHFFFAOYSA-N -1 3 317.360 3.355 50 0 DGAAHM CC(C)C[C@@H](C(=O)Nc1nnc(-c2ccco2)[n-]1)n1cccc1 ZINC000409414053 434600632 /nfs/dbraw/zinc/60/06/32/434600632.db2.gz MXQVHZLBYYHBIC-LBPRGKRZSA-N -1 3 313.361 3.092 50 0 DGAAHM CC(C)C[C@@H](C(=O)Nc1nc(-c2ccco2)n[n-]1)n1cccc1 ZINC000409414053 434600638 /nfs/dbraw/zinc/60/06/38/434600638.db2.gz MXQVHZLBYYHBIC-LBPRGKRZSA-N -1 3 313.361 3.092 50 0 DGAAHM CC(C)C[C@@H](C(=O)Nc1n[n-]c(-c2ccco2)n1)n1cccc1 ZINC000409414053 434600644 /nfs/dbraw/zinc/60/06/44/434600644.db2.gz MXQVHZLBYYHBIC-LBPRGKRZSA-N -1 3 313.361 3.092 50 0 DGAAHM CC(F)(F)c1cccc([N-]S(=O)(=O)C[C@H]2CCCCO2)c1 ZINC000188560078 323427900 /nfs/dbraw/zinc/42/79/00/323427900.db2.gz LURKWDZRFVRXMQ-CYBMUJFWSA-N -1 3 319.373 3.109 50 0 DGAAHM Cc1n[nH]c(C)c1C[C@H](C)C(=O)Nc1cc(Cl)ccc1[O-] ZINC000095443563 185367028 /nfs/dbraw/zinc/36/70/28/185367028.db2.gz UOWGFMPTLCMXLL-QMMMGPOBSA-N -1 3 307.781 3.203 50 0 DGAAHM O=C(CCC(=O)N1CCCc2cccc([O-])c21)c1cccs1 ZINC000097048507 185403480 /nfs/dbraw/zinc/40/34/80/185403480.db2.gz SCICKIXURZXGDM-UHFFFAOYSA-N -1 3 315.394 3.396 50 0 DGAAHM Cc1nnc([N-]C(=O)c2csc(-c3ccccc3)n2)s1 ZINC000017345711 282333056 /nfs/dbraw/zinc/33/30/56/282333056.db2.gz OTPWBUWXRNUIBC-UHFFFAOYSA-N -1 3 302.384 3.222 50 0 DGAAHM Cc1cc2cccc([N-]S(=O)(=O)NCc3ccccc3)c2o1 ZINC000071714664 191011046 /nfs/dbraw/zinc/01/10/46/191011046.db2.gz DTSLZBTUIRIZAY-UHFFFAOYSA-N -1 3 316.382 3.188 50 0 DGAAHM O=C(c1cc(=O)c2ccccc2[n-]1)N1CCC[C@@H]2CCCC[C@H]21 ZINC000071846883 191031188 /nfs/dbraw/zinc/03/11/88/191031188.db2.gz VNIODUUACNRHJS-SUMWQHHRSA-N -1 3 310.397 3.323 50 0 DGAAHM CCOc1ccc2ncc(C(=O)c3ccc(F)cc3)c([O-])c2c1 ZINC000067172453 432028147 /nfs/dbraw/zinc/02/81/47/432028147.db2.gz PVQNVDMJSFDELI-UHFFFAOYSA-N -1 3 311.312 3.297 50 0 DGAAHM Cc1ccc([O-])c(C(=O)NCCc2nc3c(s2)CCCC3)c1 ZINC000331910368 234264095 /nfs/dbraw/zinc/26/40/95/234264095.db2.gz HEGZJEINFIBHJN-UHFFFAOYSA-N -1 3 316.426 3.008 50 0 DGAAHM Cc1cc(C(=O)COC(=O)c2ccc([O-])cc2)c(C)n1C1CC1 ZINC000003508060 181027865 /nfs/dbraw/zinc/02/78/65/181027865.db2.gz MNZZBEUUGBOORG-UHFFFAOYSA-N -1 3 313.353 3.185 50 0 DGAAHM O=C(Cc1ccccc1)[C@@H]1CCCN(C(=O)c2ccc([O-])cc2)C1 ZINC000067868914 432043684 /nfs/dbraw/zinc/04/36/84/432043684.db2.gz BVYKRYSUMWEUGP-QGZVFWFLSA-N -1 3 323.392 3.056 50 0 DGAAHM O=c1[nH]n2c(-c3ccc(Cl)cc3)nc([O-])c2c2ccccc12 ZINC000005264905 181223699 /nfs/dbraw/zinc/22/36/99/181223699.db2.gz YFROPBTVBJNZHI-UHFFFAOYSA-N -1 3 311.728 3.202 50 0 DGAAHM CCOc1ccc(S(=O)(=O)[N-]c2ccc(OC)cc2C)cc1 ZINC000006699376 181372323 /nfs/dbraw/zinc/37/23/23/181372323.db2.gz ZMZIZTYVMZRMJO-UHFFFAOYSA-N -1 3 321.398 3.203 50 0 DGAAHM COc1cccc(-c2noc([N-]Cc3cccs3)n2)c1OC ZINC000015770834 182015768 /nfs/dbraw/zinc/01/57/68/182015768.db2.gz YPXBJRBXDWTYSG-UHFFFAOYSA-N -1 3 317.370 3.427 50 0 DGAAHM O=S(=O)([N-]c1cccnc1Cl)c1cccc(Cl)c1 ZINC000016129267 182035140 /nfs/dbraw/zinc/03/51/40/182035140.db2.gz SAEIDPILCCKVEY-UHFFFAOYSA-N -1 3 303.170 3.189 50 0 DGAAHM O=S(=O)(Cc1ccc(Cl)c(Cl)c1)[N-]c1cccnc1 ZINC000016579825 182050185 /nfs/dbraw/zinc/05/01/85/182050185.db2.gz GTFMVGHNMQHZRC-UHFFFAOYSA-N -1 3 317.197 3.330 50 0 DGAAHM O=S(=O)(Cc1c(Cl)cccc1Cl)[N-]c1cccnc1 ZINC000016650262 182056178 /nfs/dbraw/zinc/05/61/78/182056178.db2.gz HOBRBAGUMWTBDJ-UHFFFAOYSA-N -1 3 317.197 3.330 50 0 DGAAHM CCOc1ccc([N-]S(=O)(=O)c2ccc(C)cc2)cc1OC ZINC000018895731 182102384 /nfs/dbraw/zinc/10/23/84/182102384.db2.gz ITDHLOZIGSUWQL-UHFFFAOYSA-N -1 3 321.398 3.203 50 0 DGAAHM COc1cc(CN2CCCCC2)cc(Br)c1[O-] ZINC000023281820 182355393 /nfs/dbraw/zinc/35/53/93/182355393.db2.gz GWZJQCCOWFGXNP-UHFFFAOYSA-N -1 3 300.196 3.149 50 0 DGAAHM CN(C)[C@H](CNC(=O)c1cc(Cl)ccc1[O-])c1ccsc1 ZINC000040070898 183030666 /nfs/dbraw/zinc/03/06/66/183030666.db2.gz PIOAYBJDIDMESF-CYBMUJFWSA-N -1 3 324.833 3.140 50 0 DGAAHM Cc1ccc(-c2csc([N-]C(=O)c3cnsn3)n2)cc1 ZINC000040150773 183040047 /nfs/dbraw/zinc/04/00/47/183040047.db2.gz BVQPHSUEEKKQCV-UHFFFAOYSA-N -1 3 302.384 3.222 50 0 DGAAHM Cc1c([O-])ccc2c(CN3CCC[C@H]3c3ccc[nH]3)cc(=O)oc12 ZINC000058355600 184107557 /nfs/dbraw/zinc/10/75/57/184107557.db2.gz WKVHZWCVUPTXED-INIZCTEOSA-N -1 3 324.380 3.472 50 0 DGAAHM COc1ccc([C@@H]([N-]C(=O)C(F)F)c2ccccc2OC)cc1 ZINC000225627209 400958681 /nfs/dbraw/zinc/95/86/81/400958681.db2.gz LCPLWFSFXDPJKU-OAHLLOKOSA-N -1 3 321.323 3.175 50 0 DGAAHM Cc1ccc2c(c1)N(C(=O)c1nnc3ccccc3c1[O-])CCC2 ZINC000075140977 292333523 /nfs/dbraw/zinc/33/35/23/292333523.db2.gz FPBGHPJSEDWFTQ-UHFFFAOYSA-N -1 3 319.364 3.237 50 0 DGAAHM CC(C)(C)OC(=O)N1NC2=C(CCCC2)[C@]1([O-])C(F)(F)F ZINC000000237552 277196689 /nfs/dbraw/zinc/19/66/89/277196689.db2.gz UWOAYIAEAJFPCM-PELKAZGASA-N -1 3 308.300 3.034 50 0 DGAAHM CC(C)(C)C(=O)N1NC2=C(CCCCC2)[C@@]1([O-])C(F)(F)F ZINC000000305629 278284991 /nfs/dbraw/zinc/28/49/91/278284991.db2.gz YVTLHLWTWQICFU-NOZJJQNGSA-N -1 3 306.328 3.062 50 0 DGAAHM O=S(=O)([N-]c1ccc(N2CCCCC2)cc1)c1ccccc1 ZINC000000153863 431136481 /nfs/dbraw/zinc/13/64/81/431136481.db2.gz APMCMVDSNNTFQR-UHFFFAOYSA-N -1 3 316.426 3.478 50 0 DGAAHM CCOC(=O)c1[n-]nc(C(=O)c2ccccc2)c1-c1ccccc1 ZINC000000174504 431139494 /nfs/dbraw/zinc/13/94/94/431139494.db2.gz NKRKZPJRHUTFRX-UHFFFAOYSA-N -1 3 320.348 3.484 50 0 DGAAHM CCOC(=O)c1n[n-]c(C(=O)c2ccccc2)c1-c1ccccc1 ZINC000000174504 431139500 /nfs/dbraw/zinc/13/95/00/431139500.db2.gz NKRKZPJRHUTFRX-UHFFFAOYSA-N -1 3 320.348 3.484 50 0 DGAAHM COc1ccc(OCc2n[n-]c(=S)n2-c2ccccc2)cc1 ZINC000000392151 431175198 /nfs/dbraw/zinc/17/51/98/431175198.db2.gz IPMIMUQYCSXGCJ-UHFFFAOYSA-N -1 3 313.382 3.144 50 0 DGAAHM CCOc1ccc(S(=O)(=O)[N-]c2ccc(CC)cc2)cc1 ZINC000000469712 431188564 /nfs/dbraw/zinc/18/85/64/431188564.db2.gz JJQTZUPVPDXNFH-UHFFFAOYSA-N -1 3 305.399 3.449 50 0 DGAAHM CC1=C[C@]([O-])(C(F)(F)F)N(C(=O)c2ccc(C)cc2Cl)N1 ZINC000000613169 431205105 /nfs/dbraw/zinc/20/51/05/431205105.db2.gz ATHHFUGFYHVSCJ-LBPRGKRZSA-N -1 3 320.698 3.121 50 0 DGAAHM O=C(Nc1cccc(C(=O)Nc2ccccc2[O-])c1)c1ccco1 ZINC000000802314 431208017 /nfs/dbraw/zinc/20/80/17/431208017.db2.gz HKBPHZDGOQOFRZ-UHFFFAOYSA-N -1 3 322.320 3.490 50 0 DGAAHM CCOC(=O)N1NC(C2CCCCC2)=C[C@@]1([O-])C(F)(F)F ZINC000000813959 431210967 /nfs/dbraw/zinc/21/09/67/431210967.db2.gz DNPNROUTEYFMTD-GFCCVEGCSA-N -1 3 308.300 3.036 50 0 DGAAHM O=C([O-])C1(Nc2ccccc2)CCN(Cc2ccccc2)CC1 ZINC000001446432 431229227 /nfs/dbraw/zinc/22/92/27/431229227.db2.gz YFSCBWDAVTYIMM-UHFFFAOYSA-N -1 3 310.397 3.218 50 0 in-vitro DGAAHM Cc1cc([N-]C(=O)c2noc3c2C[C@H](C(C)(C)C)CC3)no1 ZINC000002498148 431254380 /nfs/dbraw/zinc/25/43/80/431254380.db2.gz BGSNJBVRIOSWGY-SNVBAGLBSA-N -1 3 303.362 3.374 50 0 DGAAHM O=S(=O)([N-]c1ccc(Cl)cc1F)c1cccc(F)c1 ZINC000007405590 431346662 /nfs/dbraw/zinc/34/66/62/431346662.db2.gz GFPKHAZOBRWUFC-UHFFFAOYSA-N -1 3 303.717 3.419 50 0 DGAAHM O=S(=O)([N-]CCSCc1cccs1)c1cccs1 ZINC000007700235 431359051 /nfs/dbraw/zinc/35/90/51/431359051.db2.gz PYWBRASNCCOMKG-UHFFFAOYSA-N -1 3 319.498 3.021 50 0 DGAAHM CCOc1ccc2nc([N-]C(=O)c3cc(C)no3)sc2c1 ZINC000008849562 431415884 /nfs/dbraw/zinc/41/58/84/431415884.db2.gz SQZPWXJKMJHBEZ-UHFFFAOYSA-N -1 3 303.343 3.244 50 0 DGAAHM Cc1ccccc1OCC(=O)[N-]c1onc2c1C[C@@H](C)CC2 ZINC000009135224 431424626 /nfs/dbraw/zinc/42/46/26/431424626.db2.gz PSYWBPZRKBUMPH-NSHDSACASA-N -1 3 300.358 3.125 50 0 DGAAHM C[C@H]([N-]S(=O)(=O)c1cc(F)ccc1F)c1cccs1 ZINC000008500205 431400783 /nfs/dbraw/zinc/40/07/83/431400783.db2.gz WYTMSYLUPZITNC-QMMMGPOBSA-N -1 3 303.355 3.066 50 0 DGAAHM CCCCC1=C[C@]([O-])(C(F)(F)F)N(C(=O)OC(C)(C)C)N1 ZINC000009660064 431441146 /nfs/dbraw/zinc/44/11/46/431441146.db2.gz XHVSSBRSGMGNPB-LBPRGKRZSA-N -1 3 310.316 3.424 50 0 DGAAHM COc1ccc(Cl)cc1Nc1nc2c(c(=O)[n-]1)CCCC2 ZINC000011991458 431487069 /nfs/dbraw/zinc/48/70/69/431487069.db2.gz ATDVZLGOUYHWMJ-UHFFFAOYSA-N -1 3 305.765 3.054 50 0 DGAAHM Cc1nn(C)c2nc(C(C)C)cc(C(=O)Nc3ccccc3[O-])c12 ZINC000032901021 431798450 /nfs/dbraw/zinc/79/84/50/431798450.db2.gz WWAIAVGEOYINQX-UHFFFAOYSA-N -1 3 324.384 3.358 50 0 DGAAHM Cc1ccc(NC(=O)c2cc(-c3ccccn3)[n-]n2)cc1N(C)C ZINC000033059098 431806836 /nfs/dbraw/zinc/80/68/36/431806836.db2.gz MPRVZSPFKCHCML-UHFFFAOYSA-N -1 3 321.384 3.098 50 0 DGAAHM CCOC(=O)c1ccc(OCc2noc3cc([O-])ccc32)cc1 ZINC000032501380 431781500 /nfs/dbraw/zinc/78/15/00/431781500.db2.gz GQWUURAMQUAPLZ-UHFFFAOYSA-N -1 3 313.309 3.289 50 0 DGAAHM CC(=O)Nc1ccc([O-])c(C(=O)N2CCC[C@@H]2CCC(C)C)c1 ZINC000123483603 431866852 /nfs/dbraw/zinc/86/68/52/431866852.db2.gz GLXYFBOWSHOFTL-OAHLLOKOSA-N -1 3 318.417 3.391 50 0 DGAAHM Cc1cc(=O)[n-]c(-c2cccc(NC(=O)C[C@H]3C=CCC3)c2)n1 ZINC000047317454 431908155 /nfs/dbraw/zinc/90/81/55/431908155.db2.gz KJKOXXKMOBCOAP-ZDUSSCGKSA-N -1 3 309.369 3.040 50 0 DGAAHM Cn1ccnc1-c1cccc(NC([O-])=NOCc2ccccc2)c1 ZINC000089761494 431877542 /nfs/dbraw/zinc/87/75/42/431877542.db2.gz QODYDCXVALGBDO-UHFFFAOYSA-N -1 3 322.368 3.340 50 0 DGAAHM Cn1ccnc1-c1cccc(NC(=O)[N-]OCc2ccccc2)c1 ZINC000089761494 431877543 /nfs/dbraw/zinc/87/75/43/431877543.db2.gz QODYDCXVALGBDO-UHFFFAOYSA-N -1 3 322.368 3.340 50 0 DGAAHM Cc1cc(=O)[n-]c(-c2cccc(OC(=O)C(C3CC3)C3CC3)c2)n1 ZINC000127444826 431972033 /nfs/dbraw/zinc/97/20/33/431972033.db2.gz SZWCCIUSWVTEBI-UHFFFAOYSA-N -1 3 324.380 3.087 50 0 DGAAHM CCc1ccc(S(=O)(=O)[N-]c2ccnc(C)c2Cl)s1 ZINC000096004198 431933313 /nfs/dbraw/zinc/93/33/13/431933313.db2.gz NWHVQFKLRPGILE-UHFFFAOYSA-N -1 3 316.835 3.468 50 0 DGAAHM O=S(=O)([N-][C@H]1CCc2cc(Cl)ccc21)c1cccs1 ZINC000049336136 431938459 /nfs/dbraw/zinc/93/84/59/431938459.db2.gz JPQAEDGFXBGEKU-LBPRGKRZSA-N -1 3 313.831 3.367 50 0 DGAAHM Cc1cccc([O-])c1NC(=O)c1ccncc1Br ZINC000097233702 431966249 /nfs/dbraw/zinc/96/62/49/431966249.db2.gz LMTRHUBQNPIQRH-UHFFFAOYSA-N -1 3 307.147 3.110 50 0 DGAAHM O=c1[n-]c(-c2cc(OCC(F)F)ccn2)nc2cc(F)ccc12 ZINC000097371596 431967756 /nfs/dbraw/zinc/96/77/56/431967756.db2.gz MKGSEOCWRVZXCD-UHFFFAOYSA-N -1 3 321.258 3.180 50 0 DGAAHM CC(=O)C(Sc1nnc(Nc2ccccc2C)s1)=C(C)[O-] ZINC000101403425 431984585 /nfs/dbraw/zinc/98/45/85/431984585.db2.gz JMADEQKSWNWKLF-UHFFFAOYSA-N -1 3 321.427 3.229 50 0 DGAAHM COc1ccccc1[C@H]1[N-]c2nonc2N=C2CCCC(=O)C21 ZINC000102742571 431998287 /nfs/dbraw/zinc/99/82/87/431998287.db2.gz DSHYLBQCWPUPPG-CQSZACIVSA-N -1 3 312.329 3.314 50 0 DGAAHM Cc1cc(C)nc(N=NCc2cc(Br)ccc2[O-])n1 ZINC000254566860 432404005 /nfs/dbraw/zinc/40/40/05/432404005.db2.gz OHGBRHOHCXGAIT-UHFFFAOYSA-N -1 3 321.178 3.008 50 0 DGAAHM C[C@@H](Oc1cccnc1)C(=O)N1CC[C@H](C)c2cccc([O-])c21 ZINC000186271223 432575885 /nfs/dbraw/zinc/57/58/85/432575885.db2.gz BKRKTTHESWZDGR-QWHCGFSZSA-N -1 3 312.369 3.095 50 0 DGAAHM CC[C@@H](NC(=O)c1c[n-]c2c(C)cccc2c1=O)c1ccncc1 ZINC000216128494 432647226 /nfs/dbraw/zinc/64/72/26/432647226.db2.gz WHGFTQIRVOUSJJ-MRXNPFEDSA-N -1 3 321.380 3.113 50 0 DGAAHM CC(C)O[C@H]1C[C@H](NC(=O)c2cc([O-])ccc2Cl)C1(C)C ZINC000332419605 433005594 /nfs/dbraw/zinc/00/55/94/433005594.db2.gz BHMDMONWRFWKAH-KBPBESRZSA-N -1 3 311.809 3.368 50 0 DGAAHM CCCc1cc(=O)[n-]c(C(=Cc2ccc(C(=O)OC)o2)CC)n1 ZINC000351573136 433590015 /nfs/dbraw/zinc/59/00/15/433590015.db2.gz HPVVCMJJEUJKHW-LUAWRHEFSA-N -1 3 316.357 3.465 50 0 DGAAHM Cc1sc2[nH]c(=S)n(-c3ccc(C)cc3[O-])c(=O)c2c1C ZINC000017054709 294082579 /nfs/dbraw/zinc/08/25/79/294082579.db2.gz ACFIYUYVZLQUDZ-UHFFFAOYSA-N -1 3 318.423 3.367 50 0 DGAAHM CC(C)(C)OC(=O)Nc1ccc(F)c([N-]C(=O)c2ccon2)c1 ZINC000408512831 434580949 /nfs/dbraw/zinc/58/09/49/434580949.db2.gz XHKYCQVLLGZPRB-UHFFFAOYSA-N -1 3 321.308 3.413 50 0 DGAAHM Cc1cnc([C@H]2CCCN(C(=O)c3ccccc3[O-])C2)s1 ZINC000096406930 337381768 /nfs/dbraw/zinc/38/17/68/337381768.db2.gz JOVOQMYEEJLVHG-LBPRGKRZSA-N -1 3 302.399 3.177 50 0 DGAAHM Cc1cc(S(=O)(=O)[N-]CCc2ccsc2)sc1Cl ZINC000239672614 575999341 /nfs/dbraw/zinc/99/93/41/575999341.db2.gz BUDYVGJLFCYCTL-UHFFFAOYSA-N -1 3 321.876 3.292 50 0 DGAAHM CC(C)(C)[C@H]1CN(c2cc(=O)[n-]cn2)C[C@@H](c2ccccc2)O1 ZINC001529195055 1187540901 /nfs/dbraw/zinc/54/09/01/1187540901.db2.gz DYJDMFKUVVXJSK-LSDHHAIUSA-N -1 3 313.401 3.175 50 0 DGAAHM CC(C)c1scnc1C(=O)[N-]c1nc(CC2CC2)ns1 ZINC000952852399 1096781251 /nfs/dbraw/zinc/78/12/51/1096781251.db2.gz KADALTHDIXLUOU-UHFFFAOYSA-N -1 3 308.432 3.323 50 0 DGAAHM Cc1ccccc1C[C@]1(C(=O)[O-])CCCN(Cc2ccccn2)C1 ZINC000071738538 191018995 /nfs/dbraw/zinc/01/89/95/191018995.db2.gz VXKDPLCIDOQQSK-HXUWFJFHSA-N -1 3 324.424 3.300 50 0 DGAAHM CCOC(=O)c1nnsc1[N-]c1cccc(C(F)(F)F)c1 ZINC000001416972 180864073 /nfs/dbraw/zinc/86/40/73/180864073.db2.gz ICWWRZIBYBEFJS-UHFFFAOYSA-N -1 3 317.292 3.477 50 0 DGAAHM CCn1ccnc1[C@H]1CCCCN1Cc1nc(C)ccc1[O-] ZINC000331930739 234290450 /nfs/dbraw/zinc/29/04/50/234290450.db2.gz LIJYCNSFRSEDAD-OAHLLOKOSA-N -1 3 300.406 3.039 50 0 DGAAHM COc1cc(CN2CCC[C@@H](C)C2)cc(Br)c1[O-] ZINC000004987163 181185033 /nfs/dbraw/zinc/18/50/33/181185033.db2.gz OBBBVGMZROAIKD-SNVBAGLBSA-N -1 3 314.223 3.395 50 0 DGAAHM O=C([O-])c1ccc(CNCc2ccc(Br)cc2)cc1 ZINC000005184907 181214523 /nfs/dbraw/zinc/21/45/23/181214523.db2.gz QQEDNOIBAISCMT-UHFFFAOYSA-N -1 3 320.186 3.437 50 0 DGAAHM COc1c(Cl)ccc(Cl)c1C(=O)[N-]c1nnc(C)s1 ZINC000005756541 181281013 /nfs/dbraw/zinc/28/10/13/181281013.db2.gz OFMSHQVPANLFML-UHFFFAOYSA-N -1 3 318.185 3.414 50 0 DGAAHM Cc1cc2c(cc1C)[C@H](C(=O)Nc1ccc([O-])cc1F)CO2 ZINC000240555865 202457688 /nfs/dbraw/zinc/45/76/88/202457688.db2.gz GXXGPMSPIVKFSB-CYBMUJFWSA-N -1 3 301.317 3.263 50 0 DGAAHM Cc1ccc(OCc2nc(SCC(=O)C(C)(C)C)n[n-]2)cc1 ZINC000006711119 181375798 /nfs/dbraw/zinc/37/57/98/181375798.db2.gz WYKHAUMPNRNPIC-UHFFFAOYSA-N -1 3 319.430 3.399 50 0 DGAAHM O=S(=O)([N-]c1ccc(F)cc1F)c1cc(F)cc(F)c1 ZINC000016129351 182034967 /nfs/dbraw/zinc/03/49/67/182034967.db2.gz VMQXZMMDYXXHSG-UHFFFAOYSA-N -1 3 305.252 3.044 50 0 DGAAHM CCCCCc1c(C)[nH]c2[n-]n(-c3ccccc3)c(=O)c2c1=O ZINC000018222478 182099543 /nfs/dbraw/zinc/09/95/43/182099543.db2.gz JNZWJZOVXGONLU-UHFFFAOYSA-N -1 3 311.385 3.048 50 0 DGAAHM CCCCCc1c(C)[nH]c2nn(-c3ccccc3)c([O-])c2c1=O ZINC000018222478 182099544 /nfs/dbraw/zinc/09/95/44/182099544.db2.gz JNZWJZOVXGONLU-UHFFFAOYSA-N -1 3 311.385 3.048 50 0 DGAAHM CCCCCc1c(C)[nH]c2nn(-c3ccccc3)c(=O)c-2c1[O-] ZINC000018222478 182099546 /nfs/dbraw/zinc/09/95/46/182099546.db2.gz JNZWJZOVXGONLU-UHFFFAOYSA-N -1 3 311.385 3.048 50 0 DGAAHM COc1ccc2nc(C)cc(Nc3ccc(C(=O)[O-])cc3)c2c1 ZINC000019731906 182139042 /nfs/dbraw/zinc/13/90/42/182139042.db2.gz KZDORVYRVHBBOW-UHFFFAOYSA-N -1 3 308.337 3.416 50 0 DGAAHM CCc1cc(=O)[n-]c(-c2cccc(CN(C)Cc3ccco3)c2)n1 ZINC000019595549 182133337 /nfs/dbraw/zinc/13/33/37/182133337.db2.gz YJTICZQUDMGKLY-UHFFFAOYSA-N -1 3 323.396 3.224 50 0 DGAAHM O=C(Nc1cccc(-c2nnn[n-]2)c1)c1ccc2ccccc2c1 ZINC000020501507 182225032 /nfs/dbraw/zinc/22/50/32/182225032.db2.gz NHKYJSIMGTYVEH-UHFFFAOYSA-N -1 3 315.336 3.272 50 0 DGAAHM O=C(Nc1cccc(-c2nn[n-]n2)c1)c1ccc2ccccc2c1 ZINC000020501507 182225033 /nfs/dbraw/zinc/22/50/33/182225033.db2.gz NHKYJSIMGTYVEH-UHFFFAOYSA-N -1 3 315.336 3.272 50 0 DGAAHM COc1cc(Cl)c(C)cc1N[C@H](C)C(=O)[N-]c1cc(C)no1 ZINC000022814053 182335939 /nfs/dbraw/zinc/33/59/39/182335939.db2.gz XUQBWTHWOAEUTI-SNVBAGLBSA-N -1 3 323.780 3.393 50 0 DGAAHM C[C@@H](c1ccc(F)c(F)c1)N(C)C(=O)c1ccc2n[n-]nc2c1 ZINC000023504772 182362507 /nfs/dbraw/zinc/36/25/07/182362507.db2.gz XBCFDQSZPPREQK-VIFPVBQESA-N -1 3 316.311 3.069 50 0 DGAAHM O=C(N[C@@H](c1cccs1)c1ccc(Cl)cc1)c1c[n-]nn1 ZINC000056878008 184020483 /nfs/dbraw/zinc/02/04/83/184020483.db2.gz CCTAIULGQNYRHU-CYBMUJFWSA-N -1 3 318.789 3.039 50 0 DGAAHM O=C(N[C@@H](c1cccs1)c1ccc(Cl)cc1)c1cnn[n-]1 ZINC000056878008 184020485 /nfs/dbraw/zinc/02/04/85/184020485.db2.gz CCTAIULGQNYRHU-CYBMUJFWSA-N -1 3 318.789 3.039 50 0 DGAAHM O=C(N[C@@H](c1cccs1)c1ccc(Cl)cc1)c1cn[n-]n1 ZINC000056878008 184020486 /nfs/dbraw/zinc/02/04/86/184020486.db2.gz CCTAIULGQNYRHU-CYBMUJFWSA-N -1 3 318.789 3.039 50 0 DGAAHM O=C(c1cc(=O)c2ccccc2[n-]1)N(Cc1ccsc1)C1CC1 ZINC000058283076 184099876 /nfs/dbraw/zinc/09/98/76/184099876.db2.gz AZRNNQYDWMJYAP-UHFFFAOYSA-N -1 3 324.405 3.394 50 0 DGAAHM Cc1c(Cl)c(CN2CC[C@@H](C(=O)[O-])C2)nc2ccccc12 ZINC000062133837 184208525 /nfs/dbraw/zinc/20/85/25/184208525.db2.gz DYEJHZFXAAOZHO-LLVKDONJSA-N -1 3 304.777 3.103 50 0 DGAAHM C[C@@H](Oc1ccccc1)C(=O)[N-]c1cc(-c2ccccn2)no1 ZINC000065152838 184311831 /nfs/dbraw/zinc/31/18/31/184311831.db2.gz PECBNMKIBZCHQJ-GFCCVEGCSA-N -1 3 309.325 3.143 50 0 DGAAHM O=C(CCc1ccc2ccccc2c1[O-])NC[C@H]1CCCOC1 ZINC000294499151 224057628 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0 DGAAHM Cc1ccsc1-c1nccn1Cc1cccc(-c2nnn[n-]2)c1 ZINC000077406240 431589543 /nfs/dbraw/zinc/58/95/43/431589543.db2.gz RJKZYBSWDCVJTA-UHFFFAOYSA-N -1 3 322.397 3.148 50 0 DGAAHM Cc1ccsc1-c1nccn1Cc1cccc(-c2nn[n-]n2)c1 ZINC000077406240 431589551 /nfs/dbraw/zinc/58/95/51/431589551.db2.gz RJKZYBSWDCVJTA-UHFFFAOYSA-N -1 3 322.397 3.148 50 0 DGAAHM C[C@H](Sc1ccccc1)C(=O)Nc1nc(-c2ccccc2)n[n-]1 ZINC000025155672 431649454 /nfs/dbraw/zinc/64/94/54/431649454.db2.gz SIEKMMVTGNLKTQ-LBPRGKRZSA-N -1 3 324.409 3.013 50 0 DGAAHM C[C@H](Cc1cccs1)[N-]S(=O)(=O)c1ccc(Cl)s1 ZINC000026879870 431681098 /nfs/dbraw/zinc/68/10/98/431681098.db2.gz CGNXKFBRIVSQTM-MRVPVSSYSA-N -1 3 321.876 3.373 50 0 DGAAHM O=C(CSCc1ccc(Cl)cc1)Nc1ncccc1[O-] ZINC000037124265 431844299 /nfs/dbraw/zinc/84/42/99/431844299.db2.gz VNYMIBATRPSDCO-UHFFFAOYSA-N -1 3 308.790 3.313 50 0 DGAAHM Cc1csc([N-]C(=O)c2snnc2-c2ccccc2)n1 ZINC000036364946 431838680 /nfs/dbraw/zinc/83/86/80/431838680.db2.gz IGZFEOSTRGQLCN-UHFFFAOYSA-N -1 3 302.384 3.222 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323377312 /nfs/dbraw/zinc/37/73/12/323377312.db2.gz LBEIGVORFRNBKL-UHFFFAOYSA-N -1 3 322.408 3.471 50 0 DGAAHM Cc1ccc2nc(-c3cncc(Br)c3)[n-]c(=O)c2c1 ZINC000084208039 545786172 /nfs/dbraw/zinc/78/61/72/545786172.db2.gz FKDJDENSEOQCNP-UHFFFAOYSA-N -1 3 316.158 3.056 50 0 DGAAHM Cc1ccc(S(=O)(=O)[N-][C@H](c2ccc(F)cc2)C(C)C)o1 ZINC000095459449 185370615 /nfs/dbraw/zinc/37/06/15/185370615.db2.gz OLTCCGVDDDRZMY-HNNXBMFYSA-N -1 3 311.378 3.403 50 0 DGAAHM CCCN(CC(=O)[O-])[C@@H](C)c1ccccc1Br ZINC000083662624 192377462 /nfs/dbraw/zinc/37/74/62/192377462.db2.gz NUIOAQFSEKLIPM-JTQLQIEISA-N -1 3 300.196 3.307 50 0 DGAAHM CC1=C[C@]([O-])(C(F)(F)F)N(C(=O)c2ccc(C(C)C)cc2)N1 ZINC000003906544 181055913 /nfs/dbraw/zinc/05/59/13/181055913.db2.gz MCZKNOGQWAQMIP-AWEZNQCLSA-N -1 3 314.307 3.283 50 0 DGAAHM CN(Cc1ccccc1)C(=O)c1cc(-c2ccccc2[O-])on1 ZINC000003908529 181056596 /nfs/dbraw/zinc/05/65/96/181056596.db2.gz MPCXZDFBURYPOB-UHFFFAOYSA-N -1 3 308.337 3.319 50 0 DGAAHM CCc1cccc(C)c1[N-]S(=O)(=O)c1ccc(OC)cc1 ZINC000003991757 181060456 /nfs/dbraw/zinc/06/04/56/181060456.db2.gz AUPDQDJFKHHGQL-UHFFFAOYSA-N -1 3 305.399 3.367 50 0 DGAAHM COc1ccc(OC)c(-c2c(C)c3cc([O-])ccc3oc2=O)c1 ZINC000004085376 181071443 /nfs/dbraw/zinc/07/14/43/181071443.db2.gz QFPBSLATTWRCJZ-UHFFFAOYSA-N -1 3 312.321 3.491 50 0 biogenic DGAAHM COc1ccccc1-c1nnc([N-]C(=O)c2cccs2)o1 ZINC000004275999 181091386 /nfs/dbraw/zinc/09/13/86/181091386.db2.gz DKCZFJJLMWZMQT-UHFFFAOYSA-N -1 3 301.327 3.059 50 0 DGAAHM CCS(=O)(=O)[N-]c1ccc(C(=O)Nc2ccccc2C)cc1 ZINC000004842249 181161330 /nfs/dbraw/zinc/16/13/30/181161330.db2.gz IUXCBRMHNLYTSW-UHFFFAOYSA-N -1 3 318.398 3.009 50 0 DGAAHM O=C(OCc1coc(-c2cccs2)n1)c1ccc([O-])cc1O ZINC000005103930 181203805 /nfs/dbraw/zinc/20/38/05/181203805.db2.gz VJISERUKAHIAHN-UHFFFAOYSA-N -1 3 317.322 3.171 50 0 DGAAHM CCCCCc1nnc([N-]C(=O)c2cccnc2OCC)s1 ZINC000006259243 181323414 /nfs/dbraw/zinc/32/34/14/181323414.db2.gz GCIQSBLRWSAFRJ-UHFFFAOYSA-N -1 3 320.418 3.317 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